|
Analogs
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Identity
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70%
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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 |
Mid
Mid (pH 6-8)
|
7.90 |
18.51 |
-6.65 |
0 |
4 |
0 |
68 |
536.797 |
11 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
8000 |
0.27 |
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)
|
3.02 |
0.86 |
-20.99 |
0 |
6 |
0 |
63 |
354.358 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
700 |
0.20 |
ADME/T ≤ 10μM
|
Z81020-7-O |
HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other |
Other |
155 |
0.22 |
Functional ≤ 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)
|
2.49 |
-2.13 |
-19.91 |
7 |
13 |
0 |
217 |
594.525 |
8 |
↓
|
|
|
Analogs
-
701865
-
-
701866
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
210 |
0.45 |
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)
|
3.08 |
9.14 |
-9.9 |
0 |
5 |
0 |
49 |
328.199 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
210 |
0.45 |
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)
|
3.08 |
9.83 |
-9.31 |
0 |
5 |
0 |
49 |
328.199 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
210 |
0.45 |
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)
|
3.08 |
9.15 |
-9.78 |
0 |
5 |
0 |
49 |
328.199 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
210 |
0.45 |
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)
|
3.08 |
9.89 |
-9.19 |
0 |
5 |
0 |
49 |
328.199 |
4 |
↓
|
|
|
|
|
|
|
Analogs
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Identity
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70%
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And 20 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
7700 |
0.29 |
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)
|
1.56 |
-4.67 |
-24.07 |
0 |
8 |
0 |
92 |
408.263 |
6 |
↓
|
|
|
Analogs
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Identity
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And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
7700 |
0.29 |
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)
|
1.56 |
-3.85 |
-17.28 |
0 |
8 |
0 |
92 |
408.263 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
7700 |
0.29 |
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)
|
1.56 |
-4.12 |
-19.27 |
0 |
8 |
0 |
92 |
408.263 |
6 |
↓
|
|
|
Analogs
Draw
Identity
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90%
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70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
7700 |
0.29 |
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)
|
1.56 |
-4.18 |
-18.48 |
0 |
8 |
0 |
92 |
408.263 |
6 |
↓
|
|
|
|
|
Analogs
-
1531884
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
177 |
0.33 |
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)
|
2.76 |
2.48 |
-21.4 |
0 |
7 |
0 |
72 |
400.427 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetra
[(2R,3S,4S,5R,6S)-6-[5,7-dihydro…
Find On:
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Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
700 |
0.20 |
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)
|
2.49 |
-2.39 |
-21.98 |
7 |
13 |
0 |
217 |
594.525 |
8 |
↓
|
|
|
Analogs
-
364354
-
Draw
Identity
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90%
80%
70%
Vendors
And 18 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
9290 |
0.35 |
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)
|
2.67 |
8.83 |
-7.67 |
0 |
5 |
0 |
57 |
293.754 |
5 |
↓
|
|
|
Analogs
-
33986051
-
-
803
-
Draw
Identity
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90%
80%
70%
Vendors
And 17 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
9290 |
0.35 |
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)
|
2.67 |
9.57 |
-14.16 |
0 |
5 |
0 |
57 |
293.754 |
5 |
↓
|
|
|
Analogs
Draw
Identity
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70%
Vendors
And 11 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1040 |
0.38 |
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)
|
3.64 |
9.92 |
-9.78 |
0 |
5 |
0 |
49 |
342.226 |
5 |
↓
|
|
|
Analogs
Draw
Identity
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90%
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70%
Vendors
And 11 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1040 |
0.38 |
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)
|
3.64 |
10.6 |
-9.12 |
0 |
5 |
0 |
49 |
342.226 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 11 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1040 |
0.38 |
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)
|
3.64 |
9.93 |
-9.72 |
0 |
5 |
0 |
49 |
342.226 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 11 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1040 |
0.38 |
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)
|
3.64 |
10.67 |
-9 |
0 |
5 |
0 |
49 |
342.226 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
3.99 |
-2.03 |
-8.27 |
2 |
5 |
0 |
62 |
429.973 |
8 |
↓
|
|
|
Analogs
-
44135764
-
Draw
Identity
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Vendors
And 13 More
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)
|
4.13 |
4.23 |
-14.86 |
4 |
9 |
0 |
131 |
505.637 |
12 |
↓
|
|