UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35024485
35024485
35024487
35024487
13783337
13783337
19795961
19795961

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Popular Name: LS-187188 LS-187188

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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) -0.64 -0.49 -52.28 7 10 0 186 464.858 2 ↓
Hi High (pH 8-9.5) -0.64 -0.91 -104.95 5 10 -2 187 462.842 2 ↓
Hi High (pH 8-9.5) -0.20 1.26 -198.85 5 10 -2 191 462.842 2 ↓

Analogs

34013998
34013998
19144653
19144653

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Popular Name: LS-187188 LS-187188

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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) -0.64 -1.01 -48.87 7 10 0 186 464.858 2 ↓
Hi High (pH 8-9.5) -0.64 -2.15 -102.01 5 10 -2 187 462.842 2 ↓
Hi High (pH 8-9.5) -0.64 1.12 -168.63 5 10 -2 191 462.842 2 ↓

Analogs

34013998
34013998
13719774
13719774

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Popular Name: LS-187188 LS-187188

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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) -0.93 -0.48 -58.22 6 10 -1 184 463.85 1 ↓
Hi High (pH 8-9.5) -1.38 0.68 -90.24 6 10 -1 188 463.85 1 ↓
Hi High (pH 8-9.5) -0.93 0.51 -141.41 5 10 -2 187 462.842 1 ↓

Analogs

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Popular Name: 4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-2-carboxamide 4-(dimethylamino)-5,10,11,12a-te…

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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) -0.87 -1.92 -48.55 6 10 -1 184 443.432 2 ↓
Hi High (pH 8-9.5) -1.61 -0.61 -66.02 6 10 -1 184 443.432 1 ↓
Hi High (pH 8-9.5) -0.87 -0.92 -107.16 5 10 -2 187 442.424 2 ↓

Analogs

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Popular Name: 4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-2-carboxamide 4-(dimethylamino)-5,10,11,12a-te…

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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) -0.87 -2.59 -54 6 10 -1 184 443.432 2 ↓
Hi High (pH 8-9.5) -0.87 -1.59 -112.08 5 10 -2 187 442.424 2 ↓
Hi High (pH 8-9.5) -0.43 0.72 -132.07 6 10 -1 188 443.432 2 ↓

Analogs

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Popular Name: 4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-2-carboxamide 4-(dimethylamino)-5,10,11,12a-te…

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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) -0.87 -0.77 -53.41 6 10 -1 184 443.432 2 ↓
Hi High (pH 8-9.5) -1.61 -2.87 -69.83 6 10 -1 184 443.432 1 ↓
Hi High (pH 8-9.5) -1.16 -2.55 -73.57 6 10 -1 184 443.432 1 ↓

Analogs

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Popular Name: 4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-2-carboxamide 4-(dimethylamino)-5,10,11,12a-te…

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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) -0.87 -1.1 -56.35 6 10 -1 184 443.432 2 ↓
Hi High (pH 8-9.5) -1.61 -2.92 -69.93 6 10 -1 184 443.432 1 ↓
Hi High (pH 8-9.5) -1.16 -2.69 -68 6 10 -1 184 443.432 1 ↓

Analogs

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Popular Name: 5'-Adenylic acid,monoanhydride with imidodiphosphoric acid, tetralithium salt (9CI) 5'-Adenylic acid,monoanhydride w…

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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) -3.73 -6.74 -239.07 6 18 -3 290 503.174 8 ↓
Mid Mid (pH 6-8) -3.73 -5.63 -376.66 5 18 -4 293 502.166 8 ↓

Analogs

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Popular Name: [5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphinic [5-(6-aminopurin-9-yl)-3,4-dihyd…

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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) 0.26 -2.5 -34.44 6 11 0 169 363.292 4 ↓
Ref Reference (pH 7) -0.91 -0.98 -48.87 4 11 -1 169 362.284 4 ↓
Hi High (pH 8-9.5) -0.91 -0.11 -136.64 4 11 -2 169 361.276 4 ↓

Analogs

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Popular Name: [5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphinic [5-(6-aminopurin-9-yl)-3,4-dihyd…

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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) 0.26 -2.66 -32.14 6 11 0 169 363.292 4 ↓
Ref Reference (pH 7) -0.91 -1.14 -47.54 4 11 -1 169 362.284 4 ↓
Hi High (pH 8-9.5) -0.91 -0.27 -135.03 4 11 -2 169 361.276 4 ↓

Analogs

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Popular Name: [5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphinic [5-(6-aminopurin-9-yl)-3,4-dihyd…

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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) 0.26 -1.6 -37.09 6 11 0 169 363.292 4 ↓
Ref Reference (pH 7) -0.91 -0.08 -50.18 4 11 -1 169 362.284 4 ↓
Hi High (pH 8-9.5) -0.91 0.79 -140.03 4 11 -2 169 361.276 4 ↓

Analogs

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Popular Name: [5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphinic [5-(6-aminopurin-9-yl)-3,4-dihyd…

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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) 0.26 -0.95 -35.45 6 11 0 169 363.292 4 ↓
Ref Reference (pH 7) -0.91 0.58 -50.13 4 11 -1 169 362.284 4 ↓
Hi High (pH 8-9.5) -0.91 1.45 -139.94 4 11 -2 169 361.276 4 ↓

Analogs

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Popular Name: pentane pentane

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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

Analogs

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Popular Name: 1-chlorobutane 1-chlorobutane

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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

Analogs

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Popular Name: pent-1-ene pent-1-ene

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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

Analogs

4748100
4748100

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Popular Name: 2-ethyl-1,3-dioxane 2-ethyl-1,3-dioxane

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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

Analogs

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Popular Name: ethylbenzene ethylbenzene

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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

Analogs

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Popular Name: (2E,6E,10Z)-dodeca-2,6,10-triene (2E,6E,10Z)-dodeca-2,6,10-triene

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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

Analogs

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Popular Name: (2Z,6E,10Z)-dodeca-2,6,10-triene (2Z,6E,10Z)-dodeca-2,6,10-triene

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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

Analogs

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Popular Name: (2E,6Z,10Z)-dodeca-2,6,10-triene (2E,6Z,10Z)-dodeca-2,6,10-triene

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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

Analogs

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Popular Name: (2Z,6Z,10Z)-dodeca-2,6,10-triene (2Z,6Z,10Z)-dodeca-2,6,10-triene

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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

Analogs

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Popular Name: methanidylcyclohexane methanidylcyclohexane

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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

Analogs

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Popular Name: 1-bromo-2-methanidyl-benzene 1-bromo-2-methanidyl-benzene

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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

Analogs

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Popular Name: methanidylbenzene methanidylbenzene

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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

Analogs

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Popular Name: 1-fluoro-4-methanidyl-benzene 1-fluoro-4-methanidyl-benzene

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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

Analogs

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Popular Name: 2-methanidylnaphthalene 2-methanidylnaphthalene

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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

Analogs

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Popular Name: 1-methanidyl-3-(trifluoromethyl)benzene 1-methanidyl-3-(trifluoromethyl)…

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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

Analogs

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Popular Name: 1-bromo-3-methanidyl-benzene 1-bromo-3-methanidyl-benzene

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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

Analogs

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Popular Name: 2,6-Difluorobenzylzincbromidesolution 2,6-Difluorobenzylzincbromidesol…

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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

Analogs

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Popular Name: 2,4-difluoro-1-methanidyl-benzene 2,4-difluoro-1-methanidyl-benzene

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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

Analogs

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Popular Name: 1,2,3,4,5-pentafluoro-6-methanidyl-benzene 1,2,3,4,5-pentafluoro-6-methanid…

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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

Analogs

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Popular Name: 11-cyclopenta-2,4-dien-1-ylundecane-1-thiol 11-cyclopenta-2,4-dien-1-ylundec…

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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

Analogs

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Popular Name: S-Adenosyl-L-methionine S-Adenosyl-L-methionine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DCAM-1-E S-adenosylmethionine Decarboxylase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3800 0.28 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 4800 0.28 Binding ≤ 10μM
DCAM_HUMAN P17707 S-adenosylmethionine Decarboxylase 1, Human 3800 0.28 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

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Popular Name: PC(O-2:0/2:0) PC(O-2:0/2:0)

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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

Analogs

16480289
16480289
9970223
9970223

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Popular Name: benzyl benzyl

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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) 3.83 7.31 -25.81 4 12 0 171 499.524 13 ↓

Analogs

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Popular Name: Elastatinal Elastatinal

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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) -3.86 -1.29 -67.65 10 15 0 249 512.568 14 ↓
Ref Reference (pH 7) -3.99 -1.15 -63.93 10 15 0 252 512.568 14 ↓

Analogs

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Popular Name: 2-amino-5-[1-(carboxymethylcarbamoyl)-2-sulfanyl-butyl]amino-5-oxo-pentanoic 2-amino-5-[1-(carboxymethylcarba…

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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) -4.57 0.99 -78.36 5 9 -1 166 334.374 10 ↓
Hi High (pH 8-9.5) -4.57 0.68 -92.38 4 9 -2 164 333.366 10 ↓

Analogs

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Popular Name: 2-amino-5-[1-(carboxymethylcarbamoyl)-2-sulfanyl-butyl]amino-5-oxo-pentanoic 2-amino-5-[1-(carboxymethylcarba…

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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) -4.57 1.51 -79.87 5 9 -1 166 334.374 10 ↓
Hi High (pH 8-9.5) -4.57 0.95 -93.04 4 9 -2 164 333.366 10 ↓

Analogs

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Popular Name: [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)te [(1S,4aS,5R,7S,7aS)-4a,5-dihydro…

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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) -2.24 -7.97 -13.13 6 11 0 175 406.384 5 ↓

Analogs

8952338
8952338
8952339
8952339
13370593
13370593
5883419
5883419

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Popular Name: [1,9-dihydroxy-7-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-oxabicyclo[4 [1,9-dihydroxy-7-methyl-5-[3,4,5…

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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) -2.24 -7.41 -14.57 6 11 0 175 406.384 5 ↓

Analogs

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Popular Name: (17-acetyl-16-bromo-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cycl (17-acetyl-16-bromo-17-hydroxy-1…

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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) 3.29 9.29 -13.17 1 5 0 81 469.416 3 ↓

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Popular Name: 5-amino-5-oxo-2-(phosphonomethylamino)pentanoic 5-amino-5-oxo-2-(phosphonomethyl…

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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) -4.12 -1.98 -126.65 4 8 -2 163 238.136 7 ↓
Mid Mid (pH 6-8) -4.12 -3.06 -57.71 5 8 -1 160 239.144 7 ↓

Analogs

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Popular Name: 3-acetyl-4-hydroxy-6-methyl-2H-pyran-2-one 3-acetyl-4-hydroxy-6-methyl-2H-p…

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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) 0.46 4.22 -45.18 0 4 -1 70 167.14 1 ↓
Mid Mid (pH 6-8) 0.32 4.19 -12.93 0 4 0 60 168.148 1 ↓

Analogs

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Popular Name: (2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-yl)benzene (2,3,4,5-tetraphenylcyclopenta-1…

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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

Analogs

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Popular Name: 3-[(2S,5S)-2,5-dimethylphospholan-1-yl]-2-[(2R,5S)-2,5-dimethylphospholan-1-yl]benzothiophene 3-[(2S,5S)-2,5-dimethylphosphola…

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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) 4.19 12.92 -34.34 0 0 1 0 363.467 2 ↓
Mid Mid (pH 6-8) 4.19 12.38 -7.21 0 0 0 0 362.459 2 ↓
Lo Low (pH 4.5-6) 4.19 13.29 -100.07 0 0 2 0 364.475 2 ↓

Analogs

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Popular Name: 2,3-bis[(2S,5R)-2,5-dimethylphospholan-1-yl]benzothiophene 2,3-bis[(2S,5R)-2,5-dimethylphos…

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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) 4.19 12.24 -35.21 0 0 1 0 363.467 2 ↓
Mid Mid (pH 6-8) 4.19 11.72 -6.96 0 0 0 0 362.459 2 ↓
Lo Low (pH 4.5-6) 4.19 12.63 -101.52 0 0 2 0 364.475 2 ↓

Analogs

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Popular Name: 5-[(2R,5S)-2,5-dimethylphospholan-1-yl]-4-[(2R,5R)-2,5-dimethylphospholan-1-yl]-1,2-dimethyl-pyridaz 5-[(2R,5S)-2,5-dimethylphosphola…

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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) 0.75 9.04 -37.64 0 4 1 44 369.406 2 ↓
Mid Mid (pH 6-8) 0.75 8.94 -36.69 0 4 1 44 369.406 2 ↓
Mid Mid (pH 6-8) 0.75 8.66 -12.96 0 4 0 44 368.398 2 ↓

Analogs

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Popular Name: 5-[(2S,5S)-2,5-dimethylphospholan-1-yl]-4-[(2S,5R)-2,5-dimethylphospholan-1-yl]-1,2-dimethyl-pyridaz 5-[(2S,5S)-2,5-dimethylphosphola…

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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) 0.75 8.93 -36.76 0 4 1 44 369.406 2 ↓
Mid Mid (pH 6-8) 0.75 9.03 -37.55 0 4 1 44 369.406 2 ↓
Mid Mid (pH 6-8) 0.75 8.65 -12.86 0 4 0 44 368.398 2 ↓

Analogs

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Popular Name: 4,5-bis[(2R,5S)-2,5-dimethylphospholan-1-yl]-1,2-dimethyl-pyridazine-3,6-dione 4,5-bis[(2R,5S)-2,5-dimethylphos…

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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) 0.75 8.58 -35.2 0 4 1 44 369.406 2 ↓
Mid Mid (pH 6-8) 0.75 8.31 -11.4 0 4 0 44 368.398 2 ↓
Mid Mid (pH 6-8) 0.75 9.05 -102.37 0 4 2 44 370.414 2 ↓

Analogs

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Popular Name: 6,7-Dihydro-2-pentafluorophenyl-5H-pyrrolo[2,1-c]-1,2,4-triazoliumtetrafluoroborate 6,7-Dihydro-2-pentafluorophenyl-…

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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) -1.37 9.88 -29.75 0 3 1 22 276.188 1 ↓
Ref Reference (pH 7) -1.04 9.91 -31.3 0 3 1 22 276.188 1 ↓

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