UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4284653
4284653
4289109
4289109

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[(3S,6R,8R,9R,10S,13R,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dod (4S)-4-[(3S,6R,8R,9R,10S,13R,14S…

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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) 4.06 7.23 -47.23 2 4 -1 81 389.556 4 ↓
Lo Low (pH 4.5-6) 4.06 5.26 -8.12 3 4 0 78 390.564 4 ↓

Analogs

4284653
4284653
4289109
4289109

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[(3S,6R,8R,9R,10S,13R,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dod (4R)-4-[(3S,6R,8R,9R,10S,13R,14S…

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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) 4.06 7.28 -48.1 2 4 -1 81 389.556 4 ↓
Lo Low (pH 4.5-6) 4.06 5.3 -10.15 3 4 0 78 390.564 4 ↓

Analogs

4284653
4284653
4289109
4289109

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[(3S,6R,8R,9R,10S,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dod (4S)-4-[(3S,6R,8R,9R,10S,13R,14S…

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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) 4.06 7.41 -50.78 2 4 -1 81 389.556 4 ↓
Lo Low (pH 4.5-6) 4.06 5.43 -8.28 3 4 0 78 390.564 4 ↓

Analogs

4284653
4284653
4289109
4289109

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[(3S,6R,8R,9R,10S,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dod (4R)-4-[(3S,6R,8R,9R,10S,13R,14S…

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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) 4.06 7.43 -48.57 2 4 -1 81 389.556 4 ↓
Lo Low (pH 4.5-6) 4.06 5.46 -8.69 3 4 0 78 390.564 4 ↓

Analogs

4104667
4104667
4104668
4104668
4104669
4104669

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,8R,9R,10R,13S,14S,17S)-10,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[ (3S,6R,8R,9R,10R,13S,14S,17S)-10…

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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) 2.96 2 -5.9 3 3 0 61 320.473 0 ↓

Analogs

4104667
4104667
4104668
4104668
4104669
4104669

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,8S,9R,10R,13S,14S,17S)-10,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[ (3S,6R,8S,9R,10R,13S,14S,17S)-10…

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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) 2.96 1.74 -5.74 3 3 0 61 320.473 0 ↓

Analogs

34445873
34445873
34445875
34445875
36371572
36371572
36371573
36371573
36371574
36371574

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6R,8S,9R,10R,13R,14R,17R)-6-acetoxy-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,1 [(3S,6R,8S,9R,10R,13R,14R,17R)-6…

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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) 8.11 17.57 -10.2 0 4 0 53 486.737 9 ↓

Analogs

34445873
34445873
34445875
34445875
36371572
36371572
36371573
36371573
36371574
36371574

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6R,8S,9R,10R,13R,14S,17R)-6-acetoxy-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,1 [(3S,6R,8S,9R,10R,13R,14S,17R)-6…

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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) 8.11 17.98 -10.33 0 4 0 53 486.737 9 ↓

Analogs

36371572
36371572
36371573
36371573
36371574
36371574
36371575
36371575
8382309
8382309

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6R,8R,9R,10R,13R,14R,17R)-6-acetoxy-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,1 [(3S,6R,8R,9R,10R,13R,14R,17R)-6…

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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) 8.11 17.89 -10.38 0 4 0 53 486.737 9 ↓

Analogs

36371572
36371572
36371573
36371573
36371574
36371574
36371575
36371575
8382309
8382309

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6R,8R,9R,10R,13R,14S,17R)-6-acetoxy-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,1 [(3S,6R,8R,9R,10R,13R,14S,17R)-6…

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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) 8.11 17.79 -10.09 0 4 0 53 486.737 9 ↓

Analogs

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Popular Name: 466-06-8; C12816; Proscillaridin 466-06-8; C12816; Proscillaridin

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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) 2.72 4.93 -17.77 4 8 0 130 530.658 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11S,13R,14S,17R)-17-(methoxymethyl)-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11, (8S,9R,10S,11S,13R,14S,17R)-17-(…

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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) 7.15 12.62 -5.85 1 3 0 42 457.658 4 ↓
Lo Low (pH 4.5-6) 7.15 13.08 -37.11 2 3 1 44 458.666 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11S,13S,14S,17R)-17-(methoxymethyl)-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11, (8S,9R,10S,11S,13S,14S,17R)-17-(…

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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) 7.15 12.56 -5.84 1 3 0 42 457.658 4 ↓
Lo Low (pH 4.5-6) 7.15 13.02 -35.31 2 3 1 44 458.666 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11R,13R,14S,17R)-17-(methoxymethyl)-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11, (8S,9R,10S,11R,13R,14S,17R)-17-(…

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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) 7.15 12.11 -6.59 1 3 0 42 457.658 4 ↓
Lo Low (pH 4.5-6) 7.15 12.57 -35.89 2 3 1 44 458.666 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11R,13S,14S,17R)-17-(methoxymethyl)-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11, (8S,9R,10S,11R,13S,14S,17R)-17-(…

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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) 7.15 12.45 -6.54 1 3 0 42 457.658 4 ↓
Lo Low (pH 4.5-6) 7.15 12.91 -34.17 2 3 1 44 458.666 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8S,9R,10S,13S,14S,17S)-3-(4-dimethylaminophenyl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,9,10,11,12,1 (3R,8S,9R,10S,13S,14S,17S)-3-(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) 7.04 13.71 -5.42 1 2 0 23 417.637 2 ↓
Lo Low (pH 4.5-6) 7.04 14.5 -18.43 2 2 0 25 418.645 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8S,9R,10S,13S,14S,17R)-3-(4-dimethylaminophenyl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,9,10,11,12,1 (3R,8S,9R,10S,13S,14S,17R)-3-(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) 7.04 13.56 -5.31 1 2 0 23 417.637 2 ↓
Lo Low (pH 4.5-6) 7.04 14.36 -18.46 2 2 0 25 418.645 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8S,9R,10S,13S,14R,17S)-3-(4-dimethylaminophenyl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,9,10,11,12,1 (3R,8S,9R,10S,13S,14R,17S)-3-(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) 7.04 13.4 -5.01 1 2 0 23 417.637 2 ↓
Lo Low (pH 4.5-6) 7.04 14.18 -18.35 2 2 0 25 418.645 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8S,9R,10S,13S,14R,17R)-3-(4-dimethylaminophenyl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,9,10,11,12,1 (3R,8S,9R,10S,13S,14R,17R)-3-(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) 7.04 14.2 -4.83 1 2 0 23 417.637 2 ↓
Lo Low (pH 4.5-6) 7.04 14.99 -18.43 2 2 0 25 418.645 2 ↓

Analogs

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Popular Name: 2-[(8S,9R,10S,11S,13R,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14 2-[(8S,9R,10S,11S,13R,14S,17S)-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) 6.62 13.38 -9.84 1 3 0 57 452.642 3 ↓
Lo Low (pH 4.5-6) 6.62 13.84 -41.64 2 3 1 58 453.65 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14 2-[(8S,9R,10S,11S,13S,14S,17S)-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) 6.62 13.37 -9.89 1 3 0 57 452.642 3 ↓
Lo Low (pH 4.5-6) 6.62 13.83 -39.65 2 3 1 58 453.65 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8S,9R,10S,11R,13R,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14 2-[(8S,9R,10S,11R,13R,14S,17S)-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) 6.62 12.88 -11.34 1 3 0 57 452.642 3 ↓
Lo Low (pH 4.5-6) 6.62 13.34 -41.06 2 3 1 58 453.65 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8S,9R,10S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14 2-[(8S,9R,10S,11R,13S,14S,17S)-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) 6.62 13.3 -10.93 1 3 0 57 452.642 3 ↓
Lo Low (pH 4.5-6) 6.62 13.76 -37.79 2 3 1 58 453.65 3 ↓

Analogs

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Popular Name: (8S,9R,10S,11S,13R,14S,17S)-17-allyl-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14,15,1 (8S,9R,10S,11S,13R,14S,17S)-17-a…

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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) 8.08 14.28 -5.17 1 2 0 33 453.67 4 ↓
Lo Low (pH 4.5-6) 8.08 14.74 -36.04 2 2 1 34 454.678 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11S,13S,14S,17S)-17-allyl-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14,15,1 (8S,9R,10S,11S,13S,14S,17S)-17-a…

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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) 8.08 14.27 -5.25 1 2 0 33 453.67 4 ↓
Lo Low (pH 4.5-6) 8.08 14.73 -34.32 2 2 1 34 454.678 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11R,13R,14S,17S)-17-allyl-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14,15,1 (8S,9R,10S,11R,13R,14S,17S)-17-a…

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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) 8.08 13.77 -5.88 1 2 0 33 453.67 4 ↓
Lo Low (pH 4.5-6) 8.08 14.23 -34.64 2 2 1 34 454.678 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,11R,13S,14S,17S)-17-allyl-13-methyl-11-[4-(3-pyridyl)phenyl]-2,3,6,7,8,9,10,11,12,14,15,1 (8S,9R,10S,11R,13S,14S,17S)-17-a…

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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) 8.08 14.2 -5.76 1 2 0 33 453.67 4 ↓
Lo Low (pH 4.5-6) 8.08 14.66 -33.47 2 2 1 34 454.678 4 ↓

Analogs

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Popular Name: PROSCILLARIDIN PROSCILLARIDIN

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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) 1.48 2.45 -20.93 5 9 0 150 532.63 3 ↓

Analogs

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Popular Name: PROSCILLARIDIN PROSCILLARIDIN

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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) 1.48 2.55 -20.29 5 9 0 150 532.63 3 ↓

Analogs

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Popular Name: PROSCILLARIDIN PROSCILLARIDIN

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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) 1.48 1.93 -20.25 5 9 0 150 532.63 3 ↓

Analogs

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Popular Name: PROSCILLARIDIN PROSCILLARIDIN

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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) 1.48 2.82 -20.65 5 9 0 150 532.63 3 ↓

Analogs

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Popular Name: ETHYNODIOL DIACETATE ETHYNODIOL DIACETATE

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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 13.56 -14.74 0 4 0 53 384.516 4 ↓

Analogs

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Popular Name: ETHYNODIOL DIACETATE ETHYNODIOL DIACETATE

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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 13.63 -12.67 0 4 0 53 384.516 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ETHYNODIOL DIACETATE ETHYNODIOL DIACETATE

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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 14.03 -12.82 0 4 0 53 384.516 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ETHYNODIOL DIACETATE ETHYNODIOL DIACETATE

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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 13.86 -12.01 0 4 0 53 384.516 4 ↓

Analogs

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Popular Name: (6R,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-6-pentyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cycl (6R,8S,9S,10R,13R,14S,17S)-10,13…

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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) 7.37 11.32 -1.6 1 1 0 20 344.583 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,8R,9S,10R,13R,14S,17S)-10,13-dimethyl-6-pentyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cycl (6R,8R,9S,10R,13R,14S,17S)-10,13…

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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) 7.37 11.84 -1.41 1 1 0 20 344.583 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-6-pentyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cycl (6R,8S,9S,10R,13R,14R,17S)-10,13…

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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) 7.37 11.05 -1.49 1 1 0 20 344.583 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-6-pentyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cycl (6R,8R,9S,10R,13R,14R,17S)-10,13…

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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) 7.37 11.29 -1.61 1 1 0 20 344.583 4 ↓

Analogs

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Popular Name: [(3R,8S,9R,10S,13R,14S,17R)-17-acetyl-3-hydroxy-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro- [(3R,8S,9R,10S,13R,14S,17R)-17-a…

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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) 3.52 9.16 -9.02 1 4 0 64 374.521 4 ↓

Analogs

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Popular Name: [(3R,8S,9R,10S,13R,14S,17S)-17-acetyl-3-hydroxy-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro- [(3R,8S,9R,10S,13R,14S,17S)-17-a…

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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) 3.52 9.97 -13.07 1 4 0 64 374.521 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,8S,9R,10S,13R,14R,17R)-17-acetyl-3-hydroxy-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro- [(3R,8S,9R,10S,13R,14R,17R)-17-a…

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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) 3.52 8.89 -8.59 1 4 0 64 374.521 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,8S,9R,10S,13R,14R,17S)-17-acetyl-3-hydroxy-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro- [(3R,8S,9R,10S,13R,14R,17S)-17-a…

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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) 3.52 9.8 -12.83 1 4 0 64 374.521 4 ↓

Analogs

12478103
12478103
12478117
12478117

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Popular Name: (3R,8S,9R,10R,13S,14R,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15, (3R,8S,9R,10R,13S,14R,17R)-3,14-…

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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) 1.29 3.48 -13.3 3 6 0 99 401.503 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8S,9S,10R,13S,14R,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15, (3R,8S,9S,10R,13S,14R,17R)-3,14-…

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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) 1.29 2.91 -13.13 3 6 0 99 401.503 2 ↓

Parameters Provided:

ring.id = 94497
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 94497 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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