UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1,2-benzoxazol-3-ylmethanesulfonyl 1,2-benzoxazol-3-ylmethanesulfonyl

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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) 1.92 2.26 -14.75 0 4 0 60 231.66 2 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[7-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl]acetamide N,N-dimethyl-2-[7-methyl-2-(p-to…

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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 10.87 -27.89 1 4 1 39 308.405 3 ↓
Mid Mid (pH 6-8) 3.15 10.39 -17.28 0 4 0 38 307.397 3 ↓

Analogs

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Popular Name: 6-Methyl-2-(4-methylphenyl)imidazo[1,2-a]-pyridine-3-acetic acid 6-Methyl-2-(4-methylphenyl)imida…

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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: 5-Amino-1H-pyrazole-4-carbonitrile 5-Amino-1H-pyrazole-4-carbonitrile

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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) -0.39 0.3 -8.82 3 4 0 78 108.104 0 ↓
Ref Reference (pH 7) -0.39 0.31 -7.61 3 4 0 78 108.104 0 ↓

Analogs

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Popular Name: [(1S,2S,3R,4S,5S)-2,3,4-tribenzoyloxy-1-hydroxy-5-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]cyclohexy [(1S,2S,3R,4S,5S)-2,3,4-tribenzo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.51 15.37 -50.93 5 12 1 183 684.718 17 ↓
Hi High (pH 8-9.5) 5.51 14.96 -25.73 4 12 0 178 683.71 17 ↓

Analogs

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Popular Name: [(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxy-tetrahydropyran-2-yl]methyl [(2S,3R,4S,5S,6R)-3,4,5-tribenzo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.63 17.51 -18.99 1 10 0 135 596.588 13 ↓

Analogs

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Popular Name: 2,3,4,6-Tetra-O-benzoyl-D-mannopyranose 2,3,4,6-Tetra-O-benzoyl-D-mannop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.63 17.35 -21.54 1 10 0 135 596.588 13 ↓

Analogs

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Popular Name: [(2S,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxy-tetrahydropyran-2-yl]methyl [(2S,3S,4S,5S,6R)-3,4,5-tribenzo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.63 17.51 -19.43 1 10 0 135 596.588 13 ↓

Analogs

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Popular Name: [(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxy-tetrahydropyran-2-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-tribenzo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.63 17.55 -23.56 1 10 0 135 596.588 13 ↓

Analogs

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Popular Name: [(1S,2S,3R,4S)-2,3,4-tribenzoyloxy-1-hydroxy-5-oxo-cyclohexyl]methyl [(1S,2S,3R,4S)-2,3,4-tribenzoylo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.18 18.13 -23.58 1 10 0 143 608.599 13 ↓

Analogs

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Popular Name: [(1R,2S,3R,4S)-2,3,4-tribenzoyloxy-1-hydroxy-5-oxo-cyclohexyl]methyl [(1R,2S,3R,4S)-2,3,4-tribenzoylo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.18 18.43 -21.48 1 10 0 143 608.599 13 ↓

Analogs

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Popular Name: [(1S,2S,3R,4R)-2,3,4-tribenzoyloxy-1-hydroxy-5-oxo-cyclohexyl]methyl [(1S,2S,3R,4R)-2,3,4-tribenzoylo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.18 19.16 -22.91 1 10 0 143 608.599 13 ↓

Analogs

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Popular Name: [(1R,2S,3R,4R)-2,3,4-tribenzoyloxy-1-hydroxy-5-oxo-cyclohexyl]methyl [(1R,2S,3R,4R)-2,3,4-tribenzoylo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.18 17.56 -25.22 1 10 0 143 608.599 13 ↓

Analogs

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Popular Name: 2-[[(1S,2S,3S,4S,5R)-2,3,4-tribenzyl-5-hydroxy-5-phenethyl-cyclohexyl]amino]propane-1,3-diol 2-[[(1S,2S,3S,4S,5R)-2,3,4-tribe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.21 13.56 -55.87 5 4 1 77 564.79 13 ↓
Hi High (pH 8-9.5) 7.21 12.45 -7.78 4 4 0 73 563.782 13 ↓

Analogs

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Popular Name: 2-[[(1S,2S,3S,4S,5S)-2,3,4-tribenzyl-5-hydroxy-5-phenethyl-cyclohexyl]amino]propane-1,3-diol 2-[[(1S,2S,3S,4S,5S)-2,3,4-tribe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.21 13.17 -53.93 5 4 1 77 564.79 13 ↓
Hi High (pH 8-9.5) 7.21 11.97 -8.02 4 4 0 73 563.782 13 ↓

Analogs

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Popular Name: 2-[[(1S,2R,3S,4S,5R)-2,3,4-tribenzyl-5-hydroxy-5-phenethyl-cyclohexyl]amino]propane-1,3-diol 2-[[(1S,2R,3S,4S,5R)-2,3,4-tribe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.21 15.71 -44.39 5 4 1 77 564.79 13 ↓
Hi High (pH 8-9.5) 7.21 15.23 -8.5 4 4 0 73 563.782 13 ↓

Analogs

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Popular Name: 2-[[(1S,2R,3S,4S,5S)-2,3,4-tribenzyl-5-hydroxy-5-phenethyl-cyclohexyl]amino]propane-1,3-diol 2-[[(1S,2R,3S,4S,5S)-2,3,4-tribe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.21 14.13 -45.76 5 4 1 77 564.79 13 ↓
Hi High (pH 8-9.5) 7.21 14.15 -8.21 4 4 0 73 563.782 13 ↓

Analogs

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Popular Name: 2-[(Dimethylamino)methylene]-3-(3,4-methylenedioxyphenyl)-3-oxopropanenitrile 2-[(Dimethylamino)methylene]-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) 6.75 16.62 -47.26 0 8 -1 99 524.645 13 ↓
Lo Low (pH 4.5-6) 6.75 18.17 -20.86 1 8 0 101 525.653 13 ↓

Analogs

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Popular Name: 1-(3,4-METHYLENEDIOXY)PHENYL-2-BUTANONE 1-(3,4-METHYLENEDIOXY)PHENYL-2-B…

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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) 2.58 13.02 -140.6 0 8 -2 113 419.485 9 ↓
Lo Low (pH 4.5-6) 2.58 13.28 -74.85 1 8 -1 115 420.493 9 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.93 12.52 -11.45 0 6 0 67 454.611 7 ↓
Mid Mid (pH 6-8) 4.93 13.24 -40.62 1 6 1 68 455.619 7 ↓

Analogs

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Popular Name: (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-3-cyclohexyl-1-ethoxycarbonyl-propyl]amino]propanoyl]-2,3,3a,4,5,6,7,7 (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.59 11.68 -47.17 1 7 -1 99 435.585 10 ↓
Mid Mid (pH 6-8) 3.59 12.13 -44.05 2 7 0 103 436.593 10 ↓

Analogs

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Popular Name: Trandolapril Trandolapril

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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

35572125
35572125
35643838
35643838

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Popular Name: Topotecan hydrochloride Topotecan hydrochloride

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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) 2.31 6.39 -40.99 3 8 0 108 422.461 3 ↓
Mid Mid (pH 6-8) 2.31 4.23 -51.04 2 8 0 107 421.453 3 ↓
Mid Mid (pH 6-8) 2.31 2.6 -55.53 2 8 0 105 421.453 3 ↓

Analogs

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Popular Name: N-Dealkylated tolterodine N-Dealkylated tolterodine

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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) 4.60 8.31 -38.26 3 2 1 37 284.423 6 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 8.72 21.33 -18.14 0 6 0 62 570.737 9 ↓
Mid Mid (pH 6-8) 8.72 21.75 -32.53 1 6 1 63 571.745 9 ↓
Lo Low (pH 4.5-6) 8.72 22.01 -80.16 2 6 2 64 572.753 9 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 8.72 20.7 -16.07 0 6 0 62 570.737 9 ↓
Mid Mid (pH 6-8) 8.72 21.14 -30.86 1 6 1 63 571.745 9 ↓
Lo Low (pH 4.5-6) 8.72 21.26 -38.85 1 6 1 63 571.745 9 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 8.21 20.22 -19.17 0 6 0 62 542.683 9 ↓
Mid Mid (pH 6-8) 8.21 20.63 -33.06 1 6 1 63 543.691 9 ↓
Lo Low (pH 4.5-6) 8.21 20.89 -80.33 2 6 2 64 544.699 9 ↓

Analogs

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Popular Name: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-benzimidazol-1-yl]methyl]phenyl]benzamide 2-[4-[[4-methyl-6-(1-methylbenzi…

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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) 6.85 15.6 -21.45 2 6 0 79 513.645 7 ↓
Mid Mid (pH 6-8) 6.85 16.02 -34.57 3 6 1 80 514.653 7 ↓
Lo Low (pH 4.5-6) 6.85 16.28 -80.12 4 6 2 81 515.661 7 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-methoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8, [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.37 13.74 -7.21 0 5 0 62 432.601 8 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)-4-methoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8, [(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.37 13.5 -9.75 0 5 0 62 432.601 8 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aS)-8-[2-[(2R,4R)-4-methoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8, [(1S,3R,7S,8S,8aS)-8-[2-[(2R,4R)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.37 13.58 -14.32 0 5 0 62 432.601 8 ↓

Analogs

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Popular Name: methyl methyl

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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) 4.26 10.63 -15.39 2 6 0 93 450.616 12 ↓

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Popular Name: methyl methyl

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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) 4.26 10.24 -13.79 2 6 0 93 450.616 12 ↓

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Popular Name: methyl methyl

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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) 4.26 9.67 -15.96 2 6 0 93 450.616 12 ↓

Analogs

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Popular Name: [(2R)-2,3-dihydroxypropyl] [(2R)-2,3-dihydroxypropyl]

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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) 2.99 6.76 -17.67 4 8 0 134 510.668 15 ↓

Analogs

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Popular Name: [(2R)-2,3-dihydroxypropyl] [(2R)-2,3-dihydroxypropyl]

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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) 2.99 6.27 -18.29 4 8 0 134 510.668 15 ↓

Analogs

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Popular Name: [(2R)-2,3-dihydroxypropyl] [(2R)-2,3-dihydroxypropyl]

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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) 2.99 5.87 -16.96 4 8 0 134 510.668 15 ↓

Analogs

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Popular Name: [(2R)-2,3-dihydroxypropyl] [(2R)-2,3-dihydroxypropyl]

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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) 2.99 5.31 -18.75 4 8 0 134 510.668 15 ↓

Analogs

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Popular Name: [(1S,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-3-methylene-2,7,8 [(1S,7S,8S,8aR)-8-[2-[(2S,4R)-4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.59 11.23 -11.09 1 5 0 73 416.558 7 ↓

Analogs

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Popular Name: [(1S,7S,8S,8aS)-8-[2-[(2S,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-3-methylene-2,7,8 [(1S,7S,8S,8aS)-8-[2-[(2S,4R)-4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.59 11.1 -10.7 1 5 0 73 416.558 7 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-ethoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8 [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.75 14.71 -7.12 0 5 0 62 446.628 9 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)-4-ethoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8 [(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.75 14.46 -9.64 0 5 0 62 446.628 9 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-ethoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8 [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.75 14.82 -13.52 0 5 0 62 446.628 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3R,7S,8S,8aS)-8-[2-[(2R,4R)-4-ethoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8 [(1S,3R,7S,8S,8aS)-8-[2-[(2R,4R)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.75 14.55 -14.39 0 5 0 62 446.628 9 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-y [(1S,3R,7S,8S,8aR)-8-[(3S,5S)-3,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.32 9.74 -6.85 2 4 0 67 406.607 10 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aR)-8-[(3R,5S)-3,5-dihydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-y [(1S,3R,7S,8S,8aR)-8-[(3R,5S)-3,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.32 10.65 -7.25 2 4 0 67 406.607 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3R,7S,8S,8aS)-8-[(3S,5S)-3,5-dihydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-y [(1S,3R,7S,8S,8aS)-8-[(3S,5S)-3,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.32 9.1 -8.41 2 4 0 67 406.607 10 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aS)-8-[(3R,5S)-3,5-dihydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-y [(1S,3R,7S,8S,8aS)-8-[(3R,5S)-3,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.32 10.24 -7.95 2 4 0 67 406.607 10 ↓

Analogs

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Popular Name: (Z,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthale (Z,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.85 12.42 -46.69 1 5 -1 87 417.566 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z,5R)-7-[(1S,2S,6R,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthale (Z,5R)-7-[(1S,2S,6R,8S,8aS)-8-(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.85 11.86 -47.59 1 5 -1 87 417.566 10 ↓

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page.format = basic
page.num = 1
catalog.name = molcan
filter.purchasability = purchasable

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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  WHERE c.free = 1 AND c.short_name LIKE 'molcan' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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