UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 4.50 13.12 -20.17 3 9 0 130 603.76 9 ↓

Analogs

36368059
36368059
36368054
36368054
36368056
36368056

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Popular Name: (1R,3S)-1-(2-hydroxy-3-methyl-5-nitro-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic (1R,3S)-1-(2-hydroxy-3-methyl-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) 1.53 6.79 -48.6 3 8 -1 134 366.353 3 ↓
Mid Mid (pH 6-8) 1.53 7.67 -36.52 4 8 0 139 367.361 3 ↓
Mid Mid (pH 6-8) 1.53 7.55 -105.5 2 8 -2 137 365.345 3 ↓

Analogs

8695629
8695629
8695630
8695630

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Popular Name: (6S,9R)-5-hexanoyl-9-phenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodia (6S,9R)-5-hexanoyl-9-phenyl-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) 6.23 15.29 -21.18 1 7 0 77 554.687 9 ↓

Analogs

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Popular Name: cyclohexyl-trimethyl-BLAHone cyclohexyl-trimethyl-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) 2.51 6.9 -39.71 1 3 1 25 277.432 1 ↓
Hi High (pH 8-9.5) 2.51 4.99 -3.66 0 3 0 24 276.424 1 ↓
Lo Low (pH 4.5-6) 2.51 6.83 -37.83 1 3 1 25 277.432 1 ↓

Analogs

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Popular Name: (2,5-dioxopyrrolidin-1-yl) (2,5-dioxopyrrolidin-1-yl)

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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) 1.15 7.72 -18.01 1 7 0 93 318.329 6 ↓

Analogs

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Popular Name: 1-isopropyl-6-(5-isopropyl-1,6,7-trimethoxy-3-methyl-2-naphthyl)-2,3,5-trimethoxy-7-methyl-naphthale 1-isopropyl-6-(5-isopropyl-1,6,7…

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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) 8.33 14.33 -11.59 0 6 0 55 546.704 9 ↓

Analogs

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Popular Name: 5-[(4-benzyloxyphenyl)methyl]-5-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl 5-[(4-benzyloxyphenyl)methyl]-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) 3.87 12.22 -12.9 0 9 0 89 571.674 9 ↓
Mid Mid (pH 6-8) 3.87 14.13 -46.98 1 9 1 90 572.682 9 ↓

Analogs

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Popular Name: 2-[[(1E)-1-[(3R)-3-methoxycarbonyl-4,4-dimethyl-2,6-dioxo-cyclohexylidene]butyl]amino]acetic 2-[[(1E)-1-[(3R)-3-methoxycarbon…

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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) 0.30 6.99 -47.17 1 7 -1 113 324.353 7 ↓
Mid Mid (pH 6-8) 0.84 5.52 -124.03 0 7 -2 119 323.345 7 ↓
Mid Mid (pH 6-8) 0.25 7.49 -31.56 0 7 0 113 324.353 7 ↓

Analogs

36368057
36368057
36368059
36368059
36368054
36368054
12659846
12659846

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Popular Name: (1S,3R)-1-(2-hydroxy-3-methyl-5-nitro-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic (1S,3R)-1-(2-hydroxy-3-methyl-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) 1.53 6.01 -56.19 3 8 -1 134 366.353 3 ↓
Mid Mid (pH 6-8) 1.53 7.26 -42.4 4 8 0 139 367.361 3 ↓
Mid Mid (pH 6-8) 1.53 6.76 -102.58 2 8 -2 137 365.345 3 ↓

Analogs

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Popular Name: (2,4,6-tribromophenyl) (2,4,6-tribromophenyl)

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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 8.88 -7.04 0 7 0 72 587.055 3 ↓

Analogs

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Popular Name: diethyl-(1-methylindol-3-yl)BLAHone diethyl-(1-methylindol-3-yl)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) 2.81 9.18 -39.25 1 4 1 30 338.475 3 ↓
Mid Mid (pH 6-8) 2.81 7.43 -5.83 0 4 0 28 337.467 3 ↓

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) 2.01 6.59 -55.69 1 10 -1 155 489.545 9 ↓
Hi High (pH 8-9.5) 2.01 6.39 -24.19 0 10 0 158 488.537 9 ↓
Hi High (pH 8-9.5) 2.01 6.72 -124.34 0 10 -2 158 488.537 9 ↓

Analogs

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Popular Name: (5S)-1-benzyl-5-(1-naphthylmethyl)-5-[(oxoBLAHyl)methyl]hexahydropyrimidine-2,4,6-trione (5S)-1-benzyl-5-(1-naphthylmethy…

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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) 4.36 13.83 -14.59 1 8 0 92 560.654 6 ↓
Mid Mid (pH 6-8) 3.66 11.29 -51.76 0 8 -1 98 559.646 6 ↓
Lo Low (pH 4.5-6) 4.36 15.36 -49.39 2 8 1 93 561.662 6 ↓

Analogs

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Popular Name: N-[(Z)-[1-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-oxo-indolin-3-ylid N-[(Z)-[1-[[(1S)-6,7-dimethoxy-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) 3.64 8.88 -20.95 1 10 0 104 544.608 8 ↓
Mid Mid (pH 6-8) 3.64 11.08 -61.3 2 10 1 105 545.616 8 ↓

Analogs

33916275
33916275

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Popular Name: (3S,3aS,5aS,9bS)-3-[(4-benzylpiperazin-1-yl)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]be (3S,3aS,5aS,9bS)-3-[(4-benzylpip…

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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) 2.26 11.77 -60.55 1 5 1 51 421.561 4 ↓
Mid Mid (pH 6-8) 2.26 11.94 -56.62 1 5 1 51 421.561 4 ↓
Mid Mid (pH 6-8) 2.26 9.56 -19.6 0 5 0 50 420.553 4 ↓

Analogs

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Popular Name: (5Z)-3-butyl-2-[[3-butyl-4-methyl-5-[(Z)-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-( (5Z)-3-butyl-2-[[3-butyl-4-methy…

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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) 8.26 16.44 -11.68 2 4 0 57 440.635 10 ↓
Hi High (pH 8-9.5) 8.26 16.77 -29.47 3 4 1 59 441.643 10 ↓
Hi High (pH 8-9.5) 5.26 16.72 -10.66 3 4 0 59 440.635 10 ↓

Analogs

33748054
33748054
49586633
49586633
5163081
5163081

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Popular Name: 1-oxido-7H-purin-1-ium-6-amine 1-oxido-7H-purin-1-ium-6-amine

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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) -1.40 2.44 -16.25 3 6 0 93 151.129 0 ↓
Mid Mid (pH 6-8) -1.40 2.86 -56.42 4 6 1 94 152.137 0 ↓
Lo Low (pH 4.5-6) -1.40 2.66 -46.18 4 6 1 94 152.137 0 ↓

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) 8.43 16.91 -19.7 1 4 0 59 555.803 2 ↓

Analogs

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Popular Name: [(5'S)-5'-tetramethylspiro[BLAH-BLAH,2'-tetrahydropyran]yl] [(5'S)-5'-tetramethylspiro[BLAH-…

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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) 8.45 17.6 -9.7 0 4 0 45 512.775 6 ↓

Analogs

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Popular Name: N-[(7S)-10-(dodecylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide N-[(7S)-10-(dodecylamino)-1,2,3-…

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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) 7.07 15.01 -17.15 2 7 0 86 552.756 16 ↓

Analogs

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Popular Name: 6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3-methyl-2- 6-hydroxy-5-[(5R)-4-methoxy-6-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) 2.39 8.83 -35.42 1 11 0 110 543.598 6 ↓
Hi High (pH 8-9.5) 2.39 6.83 -42.53 0 11 -1 109 542.59 6 ↓
Hi High (pH 8-9.5) 2.39 6.93 -42.58 0 11 -1 109 542.59 6 ↓

Analogs

38549946
38549946
38549948
38549948
38549949
38549949
61991224
61991224
34377865
34377865

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Popular Name: 3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N-benzyl-N-methyl-p 3-[(2R,4aS,10bS)-2,5,5-trimethyl…

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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) 5.79 13.79 -42.48 1 3 1 23 390.547 3 ↓
Mid Mid (pH 6-8) 5.79 11.43 -9.1 0 3 0 22 389.539 3 ↓

Analogs

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Popular Name: N-[(E)-(4-dimethylaminophenyl)methyleneamino]dispiro[BLAH]carboxamide N-[(E)-(4-dimethylaminophenyl)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) 4.84 9.98 -16.39 1 9 0 91 499.608 4 ↓

Analogs

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Popular Name: 4-oxo-4-[(2R,5'S)-5'-tetramethyl-oxo-spiro[BLAH-2,2'-tetrahydropyran]yl]oxy-butanoic 4-oxo-4-[(2R,5'S)-5'-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) 4.99 15.24 -50.24 0 7 -1 102 529.694 5 ↓

Analogs

16693240
16693240
16693276
16693276
16693281
16693281
16693287
16693287
16693302
16693302

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Popular Name: (4E)-2-(4-methoxyphenyl)-4-(3-methoxyphenyl)imino-chromen-6-ol (4E)-2-(4-methoxyphenyl)-4-(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) 5.73 7.46 -26.11 2 5 1 66 374.416 4 ↓
Ref Reference (pH 7) 5.73 7 -26.78 2 5 1 66 374.416 4 ↓

Analogs

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Popular Name: 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a-(acetoxymethyl)-1-isopropenyl-5a,5b,8,8,11a-penta 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,…

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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) 7.84 18.65 -47.77 0 6 -1 93 583.83 9 ↓

Analogs

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Popular Name: (1R,3S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxy-phenyl]-6-methoxy-2,3,4,9-tetrahyd (1R,3S)-1-[3-[[4-(2-fluorophenyl…

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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) 3.01 11.45 -40.67 3 8 0 97 544.627 7 ↓
Hi High (pH 8-9.5) 3.01 10.47 -54.89 2 8 -1 93 543.619 7 ↓
Mid Mid (pH 6-8) 3.01 12.81 -68.01 3 8 0 94 544.627 7 ↓

Analogs

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Popular Name: (1R,3R)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxy-phenyl]-6-methoxy-2,3,4,9-tetrahyd (1R,3R)-1-[3-[[4-(2-fluorophenyl…

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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) 3.01 11.83 -37.16 3 8 0 97 544.627 7 ↓
Hi High (pH 8-9.5) 3.01 10.84 -54.44 2 8 -1 93 543.619 7 ↓
Mid Mid (pH 6-8) 3.01 13.18 -78.19 3 8 0 94 544.627 7 ↓

Analogs

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Popular Name: (3S,3aR,8aR,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9 (3S,3aR,8aR,9aR)-3-[[4-(1,3-benz…

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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) 3.48 11.96 -44.46 1 6 1 52 451.587 4 ↓
Mid Mid (pH 6-8) 3.48 12.06 -47.15 1 6 1 52 451.587 4 ↓
Mid Mid (pH 6-8) 3.48 9.74 -10.74 0 6 0 51 450.579 4 ↓

Analogs

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Popular Name: [4-ethoxy-3-(7-keto-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylBLAHone [4-ethoxy-3-(7-keto-1-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) 3.14 8.81 -32.66 1 11 0 132 564.668 7 ↓
Mid Mid (pH 6-8) 3.60 7.26 -71.62 0 11 -1 135 563.66 7 ↓

Analogs

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Popular Name: (2R)-2-acetamido-4-methyl-valeric-acid-succinimido-ester (2R)-2-acetamido-4-methyl-valeri…

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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) 0.01 6.5 -24.03 1 7 0 93 270.285 6 ↓

Analogs

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Popular Name: N-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxy-tetrahydropyran-3-yl]acetamide N-[(2R,3S,4R,5S,6S)-4,5-dihydrox…

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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) 0.99 -0.78 -14.28 4 7 0 108 333.425 10 ↓

Analogs

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Popular Name: (7S)-9-bromo-7-(1,3-dimethyl-2,4,6-trioxo-hexahydropyrimidin-5-yl)-4-methoxy-1',3'-dimethyl-spiro[7, (7S)-9-bromo-7-(1,3-dimethyl-2,4…

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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) 0.14 5.33 -36.75 0 13 -1 152 578.352 2 ↓

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Popular Name: 7-methyl-1,4-dihydrocyclopenta[b]indol-3(2H)-one 7-methyl-1,4-dihydrocyclopenta[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 6.09 -8.32 1 2 0 33 185.226 0 ↓

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Popular Name: Spectinomycin hydrochloride Spectinomycin 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

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Popular Name: [(2S,3R,4S,5S,6S)-3,5-dihydroxy-2-[(1S,2R)-3-hydroxy-2-[(1S,2E)-1-hydroxy-2-(1-piperidylimino)ethoxy [(2S,3R,4S,5S,6S)-3,5-dihydroxy-…

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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) -1.32 -2.83 -15.39 5 14 0 186 546.618 13 ↓

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Popular Name: (2R)-2-[[(2R)-2-[[(2R)-3-(4-benzyloxyphenyl)-2-(tert-butoxycarbonylamino)propanoyl]amino]propanoyl]a (2R)-2-[[(2R)-2-[[(2R)-3-(4-benz…

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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) 4.64 11.67 -55.56 3 10 -1 146 554.664 16 ↓

Analogs

33937451
33937451
4028980
4028980

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Popular Name: [[(3S,8R,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta [[(3S,8R,9R,10R,13S,14S)-3-hydro…

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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 7.02 -11.21 4 4 0 71 361.555 2 ↓

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

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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) 6.21 16.49 -15.64 1 6 0 82 603.844 9 ↓

Analogs

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Popular Name: 1'-triethylspiro[BLAH-BLAH,3'-indoline]-2'-dione 1'-triethylspiro[BLAH-BLAH,3'-in…

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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) 2.28 7.17 -34.71 1 5 1 45 354.474 3 ↓
Hi High (pH 8-9.5) 2.28 4.92 -8.76 0 5 0 44 353.466 3 ↓
Lo Low (pH 4.5-6) 2.28 9.43 -104.07 2 5 2 46 355.482 3 ↓

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Popular Name: phenylBLAHone phenylBLAHone

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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) 1.61 1.84 -5.51 1 4 0 39 257.337 1 ↓
Lo Low (pH 4.5-6) 1.61 5.8 -120.78 3 4 2 41 259.353 1 ↓

Analogs

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Popular Name: phenylspiro[BLAH-BLAH,2'-oxirane] phenylspiro[BLAH-BLAH,2'-oxirane]

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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) 1.90 5.15 -39.16 1 3 1 20 257.357 1 ↓
Hi High (pH 8-9.5) 1.90 3.32 -4.26 0 3 0 19 256.349 1 ↓

Analogs

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Popular Name: [(2R,3S,4S,5R,6R)-4,5-diacetoxy-2-(iodomethyl)-6-(4-methoxyphenoxy)tetrahydropyran-3-yl] [(2R,3S,4S,5R,6R)-4,5-diacetoxy-…

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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) 3.05 10.68 -14.92 0 9 0 107 522.288 10 ↓

Analogs

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Popular Name: [(2S,3S,4S,5R,6R)-4,5-diacetoxy-2-(iodomethyl)-6-(4-methoxyphenoxy)tetrahydropyran-3-yl] [(2S,3S,4S,5R,6R)-4,5-diacetoxy-…

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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) 3.05 10.42 -12.95 0 9 0 107 522.288 10 ↓

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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) 1.09 7.95 -51.37 1 10 -1 151 489.545 9 ↓
Mid Mid (pH 6-8) 2.01 6.66 -107.94 0 10 -2 158 488.537 9 ↓
Mid Mid (pH 6-8) 1.09 7.1 -17.43 2 10 0 148 490.553 9 ↓

Analogs

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Popular Name: [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl [(1R,9aR)-5-methyl-2,3,4,6,7,8,9…

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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) 6.10 21.44 -31.67 0 3 1 26 450.772 19 ↓

Analogs

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Popular Name: [(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[(1S,2R)-3-hydroxy-2-[(1S,2E)-1-hydroxy-2-morpholinoimino-ethoxy]- [(2S,3R,4S,5R,6S)-3,5-dihydroxy-…

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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) -3.44 -6.86 -17.75 5 16 0 205 550.562 13 ↓

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Popular Name: (3R,3aR,5S,8aR,9aR)-3-[(4-benzhydrylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydro (3R,3aR,5S,8aR,9aR)-3-[(4-benzhy…

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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 17.01 -42.24 1 4 1 34 485.692 5 ↓
Mid Mid (pH 6-8) 5.32 16.74 -38.42 1 4 1 34 485.692 5 ↓
Mid Mid (pH 6-8) 5.32 14.9 -9.33 0 4 0 33 484.684 5 ↓

Analogs

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Popular Name: 4-keto-4-[(6S,9R)-7-keto-9-phenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]be 4-keto-4-[(6S,9R)-7-keto-9-pheny…

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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) 3.57 13.66 -61.04 1 9 -1 117 555.607 8 ↓
Lo Low (pH 4.5-6) 3.57 11.69 -21.58 2 9 0 114 556.615 8 ↓

Analogs

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Popular Name: diisopropyl-(1-methylindol-3-yl)BLAHone diisopropyl-(1-methylindol-3-yl)…

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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) 3.30 10.47 -45.67 1 4 1 30 366.529 3 ↓
Hi High (pH 8-9.5) 3.30 8.22 -5.67 0 4 0 28 365.521 3 ↓

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page.format = basic
page.num = 1
catalog.name = ibsnp
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 'ibsnp' 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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