UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (8S,9S,13R,14S)-13-methyl-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one (8S,9S,13R,14S)-13-methyl-2,4,6,…

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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) 3.73 10.17 -4.3 0 1 0 17 256.389 0 ↓

Analogs

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Popular Name: (8aR,9S,9aR)-3,3,6,6-tetramethyl-9-(3-phenoxyphenyl)-2,4,7,8a,9,9a-hexahydroacridine-1,8-dione (8aR,9S,9aR)-3,3,6,6-tetramethyl…

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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) 6.47 13.44 -11.37 0 4 0 56 441.571 3 ↓

Analogs

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Popular Name: 8-[[5-[4-(trifluoromethyl)phenyl]oxazol-2-yl]amino]tetralin-2-one 8-[[5-[4-(trifluoromethyl)phenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 374 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 374 0.33 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) 4.97 9.85 -10.13 1 4 0 55 372.346 4 ↓

Analogs

19864798
19864798
19864801
19864801
19864804
19864804

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Popular Name: dihydroxy-tetramethyl-BLAHone dihydroxy-tetramethyl-BLAHone

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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) 2.43 3.39 -8.47 2 3 0 58 260.333 0 ↓

Analogs

19864801
19864801
19864804
19864804
19864796
19864796

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Popular Name: dihydroxy-tetramethyl-BLAHone dihydroxy-tetramethyl-BLAHone

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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) 2.43 3.15 -8.69 2 3 0 58 260.333 0 ↓

Analogs

19864804
19864804
19864796
19864796
19864798
19864798

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Popular Name: dihydroxy-tetramethyl-BLAHone dihydroxy-tetramethyl-BLAHone

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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) 2.43 3.47 -10.16 2 3 0 58 260.333 0 ↓

Analogs

19864796
19864796
19864801
19864801
19864798
19864798

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Popular Name: dihydroxy-tetramethyl-BLAHone dihydroxy-tetramethyl-BLAHone

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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) 2.43 3.18 -8.3 2 3 0 58 260.333 0 ↓

Analogs

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Popular Name: hydroxy-methoxy-dimethyl-(3-methylbut-2-enyl)BLAHdione hydroxy-methoxy-dimethyl-(3-meth…

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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) 4.02 8.01 -11.07 1 6 0 82 410.466 3 ↓

Analogs

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Popular Name: dihydroxy-methoxy-dimethyl-(3-methylbut-2-enyl)BLAHdione dihydroxy-methoxy-dimethyl-(3-me…

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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) 3.49 4.75 -13.83 2 7 0 102 426.465 3 ↓

Analogs

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Popular Name: (1R)-1-[(Z)-phenyliminomethyl]tetralin-2-one (1R)-1-[(Z)-phenyliminomethyl]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) 3.15 8.64 -9.19 0 2 0 29 249.313 2 ↓

Analogs

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Popular Name: (1S)-1-[(Z)-phenyliminomethyl]tetralin-2-one (1S)-1-[(Z)-phenyliminomethyl]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) 3.15 8.52 -7.84 0 2 0 29 249.313 2 ↓

Analogs

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Popular Name: (4aR)-4a-allyl-5-hydroxy-1,2,2,6-tetramethoxy-9,10-dihydro-4H-phenanthren-3-one (4aR)-4a-allyl-5-hydroxy-1,2,2,6…

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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) 1.72 6.8 -10.4 1 6 0 74 374.433 6 ↓

Analogs

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Popular Name: (2R)-2-[(1S)-1-isoindol-2-yl-5-oxo-cyclohex-2-en-1-yl]propanoic (2R)-2-[(1S)-1-isoindol-2-yl-5-o…

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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) 2.17 9.71 -41.02 0 4 -1 62 282.319 3 ↓

Analogs

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Popular Name: (2S)-2-[(1S)-1-isoindol-2-yl-5-oxo-cyclohex-2-en-1-yl]propanoic (2S)-2-[(1S)-1-isoindol-2-yl-5-o…

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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) 2.17 9.78 -53.8 0 4 -1 62 282.319 3 ↓

Analogs

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Popular Name: (2R)-2-[(1R)-1-isoindol-2-yl-5-oxo-cyclohex-2-en-1-yl]propanoic (2R)-2-[(1R)-1-isoindol-2-yl-5-o…

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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) 2.17 9.69 -41.74 0 4 -1 62 282.319 3 ↓

Analogs

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Popular Name: (2S)-2-[(1R)-1-isoindol-2-yl-5-oxo-cyclohex-2-en-1-yl]propanoic (2S)-2-[(1R)-1-isoindol-2-yl-5-o…

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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) 2.17 9.79 -50.64 0 4 -1 62 282.319 3 ↓

Analogs

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Popular Name: dihydroxy-dimethyl-bis[(1R)-1,2,2-trimethylcyclopentyl]BLAHdione dihydroxy-dimethyl-bis[(1R)-1,2,…

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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) 5.59 8.1 -6.79 2 4 0 75 468.678 2 ↓

Analogs

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Popular Name: dihydroxy-dimethyl-bis[(1R)-1,2,2-trimethylcyclopentyl]BLAHdione dihydroxy-dimethyl-bis[(1R)-1,2,…

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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) 5.59 7.84 -6.53 2 4 0 75 468.678 2 ↓

Analogs

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Popular Name: dihydroxy-dimethyl-bis[(1R)-1,2,2-trimethylcyclopentyl]BLAHdione dihydroxy-dimethyl-bis[(1R)-1,2,…

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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) 5.59 9.38 -6.5 2 4 0 75 468.678 2 ↓

Analogs

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Popular Name: dihydroxy-dimethyl-bis[(1R)-1,2,2-trimethylcyclopentyl]BLAHdione dihydroxy-dimethyl-bis[(1R)-1,2,…

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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) 5.59 8.29 -5.75 2 4 0 75 468.678 2 ↓

Analogs

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Popular Name: dihydroxy-dimethyl-bis[(1R)-1,2,2-trimethylcyclopentyl]BLAHdione dihydroxy-dimethyl-bis[(1R)-1,2,…

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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) 5.59 10.35 -6.23 2 4 0 75 468.678 2 ↓

Analogs

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Popular Name: dihydroxy-dimethyl-bis[(1R)-1,2,2-trimethylcyclopentyl]BLAHdione dihydroxy-dimethyl-bis[(1R)-1,2,…

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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) 5.59 7.9 -8.5 2 4 0 75 468.678 2 ↓

Analogs

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Popular Name: (E)-7-[(1R)-6-oxocyclohex-2-en-1-yl]hept-5-enoic (E)-7-[(1R)-6-oxocyclohex-2-en-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) 1.85 8.82 -49.16 0 3 -1 57 221.276 6 ↓
Lo Low (pH 4.5-6) 1.85 6.84 -10.4 1 3 0 54 222.284 6 ↓

Analogs

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Popular Name: dimethylBLAHone dimethylBLAHone

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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) 1.95 6.13 -43.4 2 2 1 34 220.336 0 ↓

Analogs

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Popular Name: dimethylBLAHone dimethylBLAHone

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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) 1.95 5.97 -44.31 2 2 1 34 220.336 0 ↓

Analogs

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Popular Name: cyclopropylmethyl(dimethyl)BLAHone cyclopropylmethyl(dimethyl)BLAHone

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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) 3.06 10.32 -38.28 1 2 1 22 274.428 2 ↓

Analogs

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Popular Name: cyclopropylmethyl(dimethyl)BLAHone cyclopropylmethyl(dimethyl)BLAHone

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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) 3.06 10.15 -39.13 1 2 1 22 274.428 2 ↓

Analogs

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Popular Name: (3R,8S,9R,13S,14R)-13-methyl-3-phenyl-3-(trifluoromethylsulfonyl)-1,4,6,7,8,9,11,12,14,15,16,17-dode (3R,8S,9R,13S,14R)-13-methyl-3-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) 8.28 11.15 -9.29 0 3 0 51 466.565 3 ↓

Analogs

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Popular Name: (3R,8S,9R,13R,14R)-13-methyl-3-phenyl-3-(trifluoromethylsulfonyl)-1,4,6,7,8,9,11,12,14,15,16,17-dode (3R,8S,9R,13R,14R)-13-methyl-3-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) 8.28 11.18 -9.43 0 3 0 51 466.565 3 ↓

Analogs

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Popular Name: (3R,8S,9R,13S,14S)-13-methyl-3-phenyl-3-(trifluoromethylsulfonyl)-1,4,6,7,8,9,11,12,14,15,16,17-dode (3R,8S,9R,13S,14S)-13-methyl-3-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) 8.28 11.11 -9.72 0 3 0 51 466.565 3 ↓

Analogs

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Popular Name: (3R,8S,9R,13R,14S)-13-methyl-3-phenyl-3-(trifluoromethylsulfonyl)-1,4,6,7,8,9,11,12,14,15,16,17-dode (3R,8S,9R,13R,14S)-13-methyl-3-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) 8.28 11.26 -7.21 0 3 0 51 466.565 3 ↓

Analogs

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Popular Name: 2-[1-[(6S,6aR)-7-keto-9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydrobenzo[b][1,4]be 2-[1-[(6S,6aR)-7-keto-9,9-dimeth…

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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) 7.06 4.8 -8.42 1 5 0 66 556.584 3 ↓

Analogs

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Popular Name: (6S,6aS)-5-(4-bromobenzoyl)-6-(4-methoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]benzod (6S,6aS)-5-(4-bromobenzoyl)-6-(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) 6.65 0.78 -14.57 1 5 0 58 531.45 3 ↓

Analogs

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Popular Name: (6R,6aS)-5-(4-bromobenzoyl)-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,5 (6R,6aS)-5-(4-bromobenzoyl)-6-[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) 7.45 16.26 -10.33 1 5 0 53 572.547 5 ↓

Analogs

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Popular Name: (6S,6aS)-5-(4-bromobenzoyl)-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,5 (6S,6aS)-5-(4-bromobenzoyl)-6-[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) 7.45 15.28 -14.12 1 5 0 53 572.547 5 ↓

Analogs

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Popular Name: (6S,6aR)-5-(4-bromobenzoyl)-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]be (6S,6aR)-5-(4-bromobenzoyl)-6-(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) 6.24 13.16 -13.73 1 6 0 68 561.476 4 ↓

Analogs

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Popular Name: (6R,6aS)-5-(4-bromobenzoyl)-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]be (6R,6aS)-5-(4-bromobenzoyl)-6-(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) 6.24 13.15 -13.11 1 6 0 68 561.476 4 ↓

Analogs

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Popular Name: (6S,6aS)-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[c][1,5]benzodi (6S,6aS)-6-(3,5-dichloro-2-metho…

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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) 5.77 -0.72 -4.49 2 4 0 50 417.336 2 ↓

Analogs

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Popular Name: (6R,6aS)-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[c][1,5]benzodi (6R,6aS)-6-(3,5-dichloro-2-metho…

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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) 5.77 0.19 -4.94 2 4 0 50 417.336 2 ↓

Analogs

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Popular Name: (6S,6aR)-5-benzoyl-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]b (6S,6aR)-5-benzoyl-6-(3,5-dichlo…

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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) 7.05 13.75 -11.58 1 5 0 59 521.444 3 ↓

Analogs

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Popular Name: (6R,6aR)-5-benzoyl-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]b (6R,6aR)-5-benzoyl-6-(3,5-dichlo…

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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) 7.05 12.87 -15.01 1 5 0 59 521.444 3 ↓

Analogs

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Popular Name: (6S,6aR)-6-(4-benzoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[c][1,5]benzodiazepin-7-one (6S,6aR)-6-(4-benzoxyphenyl)-9,9…

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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) 6.16 -0.03 -6.77 2 4 0 50 424.544 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-6-(4-benzoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[c][1,5]benzodiazepin-7-one (6R,6aS)-6-(4-benzoxyphenyl)-9,9…

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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) 6.16 0 -6.74 2 4 0 50 424.544 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aR)-6-(4-benzoxy-3-methoxy-phenyl)-5-benzoyl-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]benz (6R,6aR)-6-(4-benzoxy-3-methoxy-…

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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) 7.03 15.39 -19.03 1 6 0 68 558.678 6 ↓

Analogs

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Popular Name: (6S,6aS)-5-acetyl-6-(3-butoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,5]benzodiazepin-7-o (6S,6aS)-5-acetyl-6-(3-butoxyphe…

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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) 5.58 11.71 -12.25 1 5 0 59 432.564 5 ↓

Analogs

6783480
6783480
6783483
6783483

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-6-(3-methoxy-4-propoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiaze (6R,6aS)-6-(3-methoxy-4-propoxy-…

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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) 5.03 0.25 -7.97 2 5 0 59 406.526 5 ↓

Analogs

6783480
6783480
6783483
6783483

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR)-6-(3-methoxy-4-propoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiaze (6S,6aR)-6-(3-methoxy-4-propoxy-…

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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) 5.03 0.23 -7.95 2 5 0 59 406.526 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-5-acetyl-9,9-dimethyl-6-(3-propoxyphenyl)-6,6a,8,11-tetrahydrobenzo[b][1,5]benzodiazepin-7- (6R,6aS)-5-acetyl-9,9-dimethyl-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) 5.02 1.81 -12.14 1 5 0 58 418.537 4 ↓

Analogs

6783232
6783232
6783491
6783491
6783498
6783498

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-6-(3-butoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiazepin-7-one (6R,6aS)-6-(3-butoxyphenyl)-9,9-…

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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) 5.98 0.05 -6.4 2 4 0 50 390.527 5 ↓

Analogs

6783232
6783232
6783491
6783491
6783498
6783498

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR)-6-(3-butoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiazepin-7-one (6S,6aR)-6-(3-butoxyphenyl)-9,9-…

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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) 5.98 0.02 -6.36 2 4 0 50 390.527 5 ↓

Parameters Provided:

ring.id = 13286
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 = 13286 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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