|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.92 |
2.26 |
-14.75 |
0 |
4 |
0 |
60 |
231.66 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.15 |
10.87 |
-27.89 |
1 |
4 |
1 |
39 |
308.405 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.15 |
10.39 |
-17.28 |
0 |
4 |
0 |
38 |
307.397 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-0.39 |
0.3 |
-8.82 |
3 |
4 |
0 |
78 |
108.104 |
0 |
↓
|
Ref
Reference (pH 7)
|
-0.39 |
0.31 |
-7.61 |
3 |
4 |
0 |
78 |
108.104 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,2S,3R,4S,5S)-2,3,4-tribenzoyloxy-1-hydroxy-5-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]cyclohexy
[(1S,2S,3R,4S,5S)-2,3,4-tribenzo…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.51 |
15.37 |
-50.93 |
5 |
12 |
1 |
183 |
684.718 |
17 |
↓
|
Hi
High (pH 8-9.5)
|
5.51 |
14.96 |
-25.73 |
4 |
12 |
0 |
178 |
683.71 |
17 |
↓
|
|
|
Analogs
Draw
Identity
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90%
80%
70%
Popular Name:
[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxy-tetrahydropyran-2-yl]methyl
[(2S,3R,4S,5S,6R)-3,4,5-tribenzo…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.63 |
17.51 |
-18.99 |
1 |
10 |
0 |
135 |
596.588 |
13 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.63 |
17.35 |
-21.54 |
1 |
10 |
0 |
135 |
596.588 |
13 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
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70%
Popular Name:
[(2S,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxy-tetrahydropyran-2-yl]methyl
[(2S,3S,4S,5S,6R)-3,4,5-tribenzo…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.63 |
17.51 |
-19.43 |
1 |
10 |
0 |
135 |
596.588 |
13 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxy-tetrahydropyran-2-yl]methyl
[(2R,3S,4S,5S,6R)-3,4,5-tribenzo…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.63 |
17.55 |
-23.56 |
1 |
10 |
0 |
135 |
596.588 |
13 |
↓
|
|
|
Analogs
Draw
Identity
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90%
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70%
Popular Name:
[(1S,2S,3R,4S)-2,3,4-tribenzoyloxy-1-hydroxy-5-oxo-cyclohexyl]methyl
[(1S,2S,3R,4S)-2,3,4-tribenzoylo…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.18 |
18.13 |
-23.58 |
1 |
10 |
0 |
143 |
608.599 |
13 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
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70%
Popular Name:
[(1R,2S,3R,4S)-2,3,4-tribenzoyloxy-1-hydroxy-5-oxo-cyclohexyl]methyl
[(1R,2S,3R,4S)-2,3,4-tribenzoylo…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.18 |
18.43 |
-21.48 |
1 |
10 |
0 |
143 |
608.599 |
13 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,2S,3R,4R)-2,3,4-tribenzoyloxy-1-hydroxy-5-oxo-cyclohexyl]methyl
[(1S,2S,3R,4R)-2,3,4-tribenzoylo…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.18 |
19.16 |
-22.91 |
1 |
10 |
0 |
143 |
608.599 |
13 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1R,2S,3R,4R)-2,3,4-tribenzoyloxy-1-hydroxy-5-oxo-cyclohexyl]methyl
[(1R,2S,3R,4R)-2,3,4-tribenzoylo…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.18 |
17.56 |
-25.22 |
1 |
10 |
0 |
143 |
608.599 |
13 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
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70%
Popular Name:
2-[[(1S,2S,3S,4S,5R)-2,3,4-tribenzyl-5-hydroxy-5-phenethyl-cyclohexyl]amino]propane-1,3-diol
2-[[(1S,2S,3S,4S,5R)-2,3,4-tribe…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
7.21 |
13.56 |
-55.87 |
5 |
4 |
1 |
77 |
564.79 |
13 |
↓
|
Hi
High (pH 8-9.5)
|
7.21 |
12.45 |
-7.78 |
4 |
4 |
0 |
73 |
563.782 |
13 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
2-[[(1S,2S,3S,4S,5S)-2,3,4-tribenzyl-5-hydroxy-5-phenethyl-cyclohexyl]amino]propane-1,3-diol
2-[[(1S,2S,3S,4S,5S)-2,3,4-tribe…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
7.21 |
13.17 |
-53.93 |
5 |
4 |
1 |
77 |
564.79 |
13 |
↓
|
Hi
High (pH 8-9.5)
|
7.21 |
11.97 |
-8.02 |
4 |
4 |
0 |
73 |
563.782 |
13 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
2-[[(1S,2R,3S,4S,5R)-2,3,4-tribenzyl-5-hydroxy-5-phenethyl-cyclohexyl]amino]propane-1,3-diol
2-[[(1S,2R,3S,4S,5R)-2,3,4-tribe…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
7.21 |
15.71 |
-44.39 |
5 |
4 |
1 |
77 |
564.79 |
13 |
↓
|
Hi
High (pH 8-9.5)
|
7.21 |
15.23 |
-8.5 |
4 |
4 |
0 |
73 |
563.782 |
13 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
2-[[(1S,2R,3S,4S,5S)-2,3,4-tribenzyl-5-hydroxy-5-phenethyl-cyclohexyl]amino]propane-1,3-diol
2-[[(1S,2R,3S,4S,5S)-2,3,4-tribe…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
7.21 |
14.13 |
-45.76 |
5 |
4 |
1 |
77 |
564.79 |
13 |
↓
|
Hi
High (pH 8-9.5)
|
7.21 |
14.15 |
-8.21 |
4 |
4 |
0 |
73 |
563.782 |
13 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.75 |
16.62 |
-47.26 |
0 |
8 |
-1 |
99 |
524.645 |
13 |
↓
|
Lo
Low (pH 4.5-6)
|
6.75 |
18.17 |
-20.86 |
1 |
8 |
0 |
101 |
525.653 |
13 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.58 |
13.02 |
-140.6 |
0 |
8 |
-2 |
113 |
419.485 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
2.58 |
13.28 |
-74.85 |
1 |
8 |
-1 |
115 |
420.493 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.93 |
12.52 |
-11.45 |
0 |
6 |
0 |
67 |
454.611 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
4.93 |
13.24 |
-40.62 |
1 |
6 |
1 |
68 |
455.619 |
7 |
↓
|
|
|
Analogs
Draw
Identity
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80%
70%
Popular Name:
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-3-cyclohexyl-1-ethoxycarbonyl-propyl]amino]propanoyl]-2,3,3a,4,5,6,7,7
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-3-…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.59 |
11.68 |
-47.17 |
1 |
7 |
-1 |
99 |
435.585 |
10 |
↓
|
Mid
Mid (pH 6-8)
|
3.59 |
12.13 |
-44.05 |
2 |
7 |
0 |
103 |
436.593 |
10 |
↓
|
|
|
Analogs
Draw
Identity
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70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACE-1-E |
Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.41 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
|
Analogs
-
35572125
-
-
35643838
-
Draw
Identity
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70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HIF1A-1-E |
Hypoxia-inducible Factor 1-alpha (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
60 |
0.33 |
Binding ≤ 10μM
|
TOP1-1-E |
DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
50 |
0.33 |
Binding ≤ 10μM
|
Z100519-1-O |
KETR3 (Renal Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
5 |
0.37 |
Functional ≤ 10μM
|
Z103203-1-O |
A375 (cluster #1 Of 3), Other |
Other |
13 |
0.36 |
Functional ≤ 10μM
|
Z80019-1-O |
A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other |
Other |
49 |
0.33 |
Functional ≤ 10μM
|
Z80026-1-O |
AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
300 |
0.29 |
Functional ≤ 10μM
|
Z80039-1-O |
BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other |
Other |
3800 |
0.24 |
Functional ≤ 10μM
|
Z80105-1-O |
COR-L23 (Lung Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
20 |
0.35 |
Functional ≤ 10μM
|
Z80125-1-O |
DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other |
Other |
1200 |
0.27 |
Functional ≤ 10μM
|
Z80145-3-O |
H69 (cluster #3 Of 4), Other |
Other |
63 |
0.33 |
Functional ≤ 10μM
|
Z80152-1-O |
HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other |
Other |
74 |
0.32 |
Functional ≤ 10μM
|
Z80156-2-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other |
Other |
52 |
0.33 |
Functional ≤ 10μM
|
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
880 |
0.27 |
Functional ≤ 10μM
|
Z80186-1-O |
K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other |
Other |
1700 |
0.26 |
Functional ≤ 10μM
|
Z80188-1-O |
KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
440 |
0.29 |
Functional ≤ 10μM
|
Z80193-2-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other |
Other |
601 |
0.28 |
Functional ≤ 10μM |
Z80211-1-O |
LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
36 |
0.34 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
5550 |
0.24 |
Functional ≤ 10μM
|
Z80269-1-O |
MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
38 |
0.34 |
Functional ≤ 10μM
|
Z80316-1-O |
NCI-H128 (cluster #1 Of 1), Other |
Other |
31 |
0.34 |
Functional ≤ 10μM
|
Z80362-1-O |
P388 (Lymphoma Cells) (cluster #1 Of 8), Other |
Other |
45 |
0.33 |
Functional ≤ 10μM
|
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
45 |
0.33 |
Functional ≤ 10μM
|
Z80475-1-O |
SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other |
Other |
26 |
0.34 |
Functional ≤ 10μM
|
Z80482-2-O |
SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other |
Other |
140 |
0.31 |
Functional ≤ 10μM
|
Z80493-1-O |
SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
48 |
0.33 |
Functional ≤ 10μM
|
Z80495-1-O |
SK-VLB (cluster #1 Of 1), Other |
Other |
150 |
0.31 |
Functional ≤ 10μM
|
Z80548-1-O |
THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other |
Other |
1500 |
0.26 |
Functional ≤ 10μM
|
Z80559-1-O |
U251 (cluster #1 Of 3), Other |
Other |
500 |
0.28 |
Functional ≤ 10μM
|
Z80596-1-O |
WISH (Amniotic Epithelial Cells) (cluster #1 Of 1), Other |
Other |
1300 |
0.27 |
Functional ≤ 10μM
|
Z80623-1-O |
Panel (56 Tumour Cell Lines) (cluster #1 Of 1), Other |
Other |
160 |
0.31 |
Functional ≤ 10μM
|
Z80682-1-O |
A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other |
Other |
87 |
0.32 |
Functional ≤ 10μM
|
Z80697-1-O |
Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other |
Other |
78 |
0.32 |
Functional ≤ 10μM
|
Z80712-2-O |
T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other |
Other |
104 |
0.32 |
Functional ≤ 10μM
|
Z80799-1-O |
RPMI 8402 (Pre-T-lymphoblastoid Cells) (cluster #1 Of 1), Other |
Other |
21 |
0.35 |
Functional ≤ 10μM
|
Z80928-1-O |
HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other |
Other |
1100 |
0.27 |
Functional ≤ 10μM
|
Z81017-1-O |
WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other |
Other |
56 |
0.33 |
Functional ≤ 10μM
|
Z81020-7-O |
HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other |
Other |
60 |
0.33 |
Functional ≤ 10μM
|
Z81024-1-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other |
Other |
7100 |
0.23 |
Functional ≤ 10μM
|
Z81034-1-O |
A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
8700 |
0.23 |
Functional ≤ 10μM
|
Z81084-1-O |
KB VCR R (cluster #1 Of 1), Other |
Other |
339 |
0.29 |
Functional ≤ 10μM
|
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other |
Other |
70 |
0.32 |
Functional ≤ 10μM
|
Z81170-1-O |
LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other |
Other |
9 |
0.36 |
Functional ≤ 10μM
|
Z81184-1-O |
LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other |
Other |
5 |
0.37 |
Functional ≤ 10μM
|
Z81245-1-O |
MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
79 |
0.32 |
Functional ≤ 10μM
|
Z81247-1-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other |
Other |
1600 |
0.26 |
Functional ≤ 10μM
|
Z81248-1-O |
Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other |
Other |
1000 |
0.27 |
Functional ≤ 10μM
|
Z81331-1-O |
SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
3 |
0.38 |
Functional ≤ 10μM
|
Z81342-1-O |
Tumour Cell Lines (cluster #1 Of 1), Other |
Other |
40 |
0.33 |
Functional ≤ 10μM
|
Z80682-2-O |
A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other |
Other |
3100 |
0.25 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.31 |
6.39 |
-40.99 |
3 |
8 |
0 |
108 |
422.461 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.31 |
4.23 |
-51.04 |
2 |
8 |
0 |
107 |
421.453 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.31 |
2.6 |
-55.53 |
2 |
8 |
0 |
105 |
421.453 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.60 |
8.31 |
-38.26 |
3 |
2 |
1 |
37 |
284.423 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
8.72 |
21.33 |
-18.14 |
0 |
6 |
0 |
62 |
570.737 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
8.72 |
21.75 |
-32.53 |
1 |
6 |
1 |
63 |
571.745 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
8.72 |
22.01 |
-80.16 |
2 |
6 |
2 |
64 |
572.753 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
8.72 |
20.7 |
-16.07 |
0 |
6 |
0 |
62 |
570.737 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
8.72 |
21.14 |
-30.86 |
1 |
6 |
1 |
63 |
571.745 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
8.72 |
21.26 |
-38.85 |
1 |
6 |
1 |
63 |
571.745 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
8.21 |
20.22 |
-19.17 |
0 |
6 |
0 |
62 |
542.683 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
8.21 |
20.63 |
-33.06 |
1 |
6 |
1 |
63 |
543.691 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
8.21 |
20.89 |
-80.33 |
2 |
6 |
2 |
64 |
544.699 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.85 |
15.6 |
-21.45 |
2 |
6 |
0 |
79 |
513.645 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
6.85 |
16.02 |
-34.57 |
3 |
6 |
1 |
80 |
514.653 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
6.85 |
16.28 |
-80.12 |
4 |
6 |
2 |
81 |
515.661 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-methoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,
[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.37 |
13.74 |
-7.21 |
0 |
5 |
0 |
62 |
432.601 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)-4-methoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,
[(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)…
Find On:
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.37 |
13.5 |
-9.75 |
0 |
5 |
0 |
62 |
432.601 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,3R,7S,8S,8aS)-8-[2-[(2R,4R)-4-methoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,
[(1S,3R,7S,8S,8aS)-8-[2-[(2R,4R)…
Find On:
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.37 |
13.58 |
-14.32 |
0 |
5 |
0 |
62 |
432.601 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.26 |
10.63 |
-15.39 |
2 |
6 |
0 |
93 |
450.616 |
12 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.26 |
10.24 |
-13.79 |
2 |
6 |
0 |
93 |
450.616 |
12 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.26 |
9.67 |
-15.96 |
2 |
6 |
0 |
93 |
450.616 |
12 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.99 |
6.76 |
-17.67 |
4 |
8 |
0 |
134 |
510.668 |
15 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.99 |
6.27 |
-18.29 |
4 |
8 |
0 |
134 |
510.668 |
15 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.99 |
5.87 |
-16.96 |
4 |
8 |
0 |
134 |
510.668 |
15 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.99 |
5.31 |
-18.75 |
4 |
8 |
0 |
134 |
510.668 |
15 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-3-methylene-2,7,8
[(1S,7S,8S,8aR)-8-[2-[(2S,4R)-4-…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.59 |
11.23 |
-11.09 |
1 |
5 |
0 |
73 |
416.558 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,7S,8S,8aS)-8-[2-[(2S,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-3-methylene-2,7,8
[(1S,7S,8S,8aS)-8-[2-[(2S,4R)-4-…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.59 |
11.1 |
-10.7 |
1 |
5 |
0 |
73 |
416.558 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-ethoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8
[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.75 |
14.71 |
-7.12 |
0 |
5 |
0 |
62 |
446.628 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)-4-ethoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8
[(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.75 |
14.46 |
-9.64 |
0 |
5 |
0 |
62 |
446.628 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-ethoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.75 |
14.82 |
-13.52 |
0 |
5 |
0 |
62 |
446.628 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,3R,7S,8S,8aS)-8-[2-[(2R,4R)-4-ethoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8
[(1S,3R,7S,8S,8aS)-8-[2-[(2R,4R)…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.75 |
14.55 |
-14.39 |
0 |
5 |
0 |
62 |
446.628 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,3R,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-y
[(1S,3R,7S,8S,8aR)-8-[(3S,5S)-3,…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.32 |
9.74 |
-6.85 |
2 |
4 |
0 |
67 |
406.607 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,3R,7S,8S,8aR)-8-[(3R,5S)-3,5-dihydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-y
[(1S,3R,7S,8S,8aR)-8-[(3R,5S)-3,…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.32 |
10.65 |
-7.25 |
2 |
4 |
0 |
67 |
406.607 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,3R,7S,8S,8aS)-8-[(3S,5S)-3,5-dihydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-y
[(1S,3R,7S,8S,8aS)-8-[(3S,5S)-3,…
Find On:
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.32 |
9.1 |
-8.41 |
2 |
4 |
0 |
67 |
406.607 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(1S,3R,7S,8S,8aS)-8-[(3R,5S)-3,5-dihydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-y
[(1S,3R,7S,8S,8aS)-8-[(3R,5S)-3,…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.32 |
10.24 |
-7.95 |
2 |
4 |
0 |
67 |
406.607 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(Z,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthale
(Z,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.85 |
12.42 |
-46.69 |
1 |
5 |
-1 |
87 |
417.566 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(Z,5R)-7-[(1S,2S,6R,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthale
(Z,5R)-7-[(1S,2S,6R,8S,8aS)-8-(2…
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.85 |
11.86 |
-47.59 |
1 |
5 |
-1 |
87 |
417.566 |
10 |
↓
|
|