UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9281927
9281927
9344890
9344890
8969729
8969729

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Popular Name: 2-[4-(4-methoxyphenyl)-2-phenyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-dien-8-yl]-3a,4,7,7a-tetrahydr 2-[4-(4-methoxyphenyl)-2-phenyl-…

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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) 3.58 14.08 -23.26 1 8 0 89 455.518 4 ↓

Analogs

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Popular Name: 4-(1-piperidyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,5-triazin-2-amine 4-(1-piperidyl)-6-[(4-pyrimidin-…

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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) 1.19 11.15 -10.62 2 9 0 100 355.45 4 ↓
Lo Low (pH 4.5-6) 1.19 11.35 -30.59 3 9 1 101 356.458 4 ↓
Lo Low (pH 4.5-6) 1.19 11.5 -32.38 3 9 1 101 356.458 4 ↓

Analogs

15979155
15979155

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Popular Name: N-[(E)-(5-bromo-2-methoxy-phenyl)methyleneamino]-1H-benzimidazole-5-carboxamide N-[(E)-(5-bromo-2-methoxy-phenyl…

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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) 3.36 6.81 -21.07 2 6 0 79 373.21 4 ↓
Lo Low (pH 4.5-6) 3.36 7.3 -48.47 3 6 1 81 374.218 4 ↓

Analogs

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Popular Name: N-(benzimidazol-2-ylidene)-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide N-(benzimidazol-2-ylidene)-1-eth…

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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) 2.12 10 -17.46 2 7 0 96 347.378 2 ↓
Mid Mid (pH 6-8) 2.09 10.24 -105.51 2 7 2 93 347.378 2 ↓

Analogs

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Popular Name: 9-isobutyl-2-methyl-3-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-isobutyl-2-methyl-3-phenyl-8,1…

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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) 4.50 8.93 -9.77 0 4 0 43 349.43 3 ↓

Analogs

12409070
12409070

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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) 4.18 8.26 -13.29 0 7 0 78 409.438 5 ↓

Analogs

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Popular Name: 3-(4-chlorophenyl)-9-(3-hydroxypropyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-chlorophenyl)-9-(3-hydroxyp…

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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) 3.69 5.06 -11.64 1 5 0 63 385.847 4 ↓

Analogs

9222210
9222210

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Popular Name: (NE)-N-[cyano-methyl-oxo-[[(2R)-tetrahydrofuran-2-yl]methyl]BLAHylidene]-3-methoxy-benzamide (NE)-N-[cyano-methyl-oxo-[[(2R)-…

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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) 3.43 11.55 -28.47 0 9 0 111 469.501 4 ↓
Mid Mid (pH 6-8) -0.49 12.76 -37.8 1 9 1 110 470.509 5 ↓

Analogs

9222210
9222210

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Popular Name: (NE)-N-[cyano-methyl-oxo-[[(2S)-tetrahydrofuran-2-yl]methyl]BLAHylidene]-3-methoxy-benzamide (NE)-N-[cyano-methyl-oxo-[[(2S)-…

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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) 3.43 11.71 -31.23 0 9 0 111 469.501 4 ↓
Mid Mid (pH 6-8) -0.49 12.7 -35.31 1 9 1 110 470.509 5 ↓

Analogs

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Popular Name: 3-(4-chlorophenyl)-2-methyl-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-chlorophenyl)-2-methyl-9-pr…

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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 8.4 -8.96 0 4 0 43 369.848 3 ↓

Analogs

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Popular Name: N-[(1S)-2-[(E)-3H-1,3-benzothiazol-2-ylideneamino]-1-methyl-2-oxo-ethyl]-4,7-dimethoxy-1H-indole-2-c N-[(1S)-2-[(E)-3H-1,3-benzothiaz…

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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) 4.23 4.5 -14.62 3 8 0 109 424.482 5 ↓

Analogs

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Popular Name: 3-(4-chlorophenyl)-9-(3-methoxypropyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-chlorophenyl)-9-(3-methoxyp…

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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) 4.31 7.47 -10.75 0 5 0 52 399.874 5 ↓

Analogs

31936848
31936848

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Popular Name: (NE)-N-[cyano-methyl-oxo-[[(2R)-tetrahydrofuran-2-yl]methyl]BLAHylidene]pyridine-3-carboxamide (NE)-N-[cyano-methyl-oxo-[[(2R)-…

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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) 2.16 10.18 -22.93 0 9 0 115 440.463 3 ↓

Analogs

31936850
31936850
2426691
2426691
2426693
2426693

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Popular Name: (NE)-N-[cyano-methyl-oxo-[[(2S)-tetrahydrofuran-2-yl]methyl]BLAHylidene]pyridine-3-carboxamide (NE)-N-[cyano-methyl-oxo-[[(2S)-…

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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) 2.16 10.64 -26.21 0 9 0 115 440.463 3 ↓
Mid Mid (pH 6-8) -1.76 11.65 -32.16 1 9 1 113 441.471 4 ↓

Analogs

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Popular Name: (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S)-2-(isopropylamino)-1-methyl-2-oxo-ethyl]piperidi (3S)-1-(2,1,3-benzothiadiazol-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) 1.29 1.83 -17.02 2 9 0 121 439.563 6 ↓

Analogs

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Popular Name: (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S)-2-(isopropylamino)-1-methyl-2-oxo-ethyl]piperidi (3R)-1-(2,1,3-benzothiadiazol-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) 1.29 1.91 -16.78 2 9 0 121 439.563 6 ↓

Analogs

12407072
12407072

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Popular Name: 3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-chlorophenyl)-9-propyl-8,10…

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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) 4.71 7.79 -9.43 0 4 0 43 355.821 3 ↓

Analogs

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Popular Name: (7E)-7-[(4-fluorophenyl)methylene]-9-methyl-3-(4-pyridylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazi (7E)-7-[(4-fluorophenyl)methylen…

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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) 3.50 8.45 -11.51 0 5 0 56 402.425 3 ↓
Lo Low (pH 4.5-6) 3.50 8.91 -43.23 1 5 1 57 403.433 3 ↓

Analogs

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Popular Name: (7Z)-7-[(2-fluorophenyl)methylene]-9-methyl-3-(2-pyridylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazi (7Z)-7-[(2-fluorophenyl)methylen…

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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 8.5 -11.9 0 5 0 56 402.425 3 ↓
Mid Mid (pH 6-8) 3.57 9.24 -42.98 1 5 1 57 403.433 3 ↓

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) 3.64 7.18 -15.12 0 8 0 87 425.437 8 ↓

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) 4.33 8.37 -12.86 0 7 0 78 409.438 6 ↓

Analogs

8993273
8993273

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Popular Name: 3-(4-methoxyphenyl)-9-(4-pyridylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-methoxyphenyl)-9-(4-pyridyl…

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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) 3.32 6.99 -15.14 0 6 0 65 400.434 4 ↓
Lo Low (pH 4.5-6) 3.32 7.45 -47.68 1 6 1 66 401.442 4 ↓

Analogs

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Popular Name: N-[2-[(Z)-(4-methyl-3H-thiazol-2-ylidene)amino]-2-oxo-ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2 N-[2-[(Z)-(4-methyl-3H-thiazol-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) 3.38 5.05 -14.83 3 7 0 93 369.45 2 ↓

Analogs

12409844
12409844

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Popular Name: 3-(4-benzylpiperazin-1-yl)-6-(4-fluorophenyl)pyridazine 3-(4-benzylpiperazin-1-yl)-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) 3.98 10.03 -9.56 0 4 0 32 348.425 4 ↓

Analogs

12408519
12408519

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Popular Name: 3-(2-fluorophenyl)-9-isobutyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(2-fluorophenyl)-9-isobutyl-8,…

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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) 4.39 8.33 -10.15 0 4 0 43 353.393 3 ↓

Analogs

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Popular Name: 3-benzyl-9-[(4-fluorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-benzyl-9-[(4-fluorophenyl)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) 5.46 11.81 -14.94 0 4 0 43 415.464 4 ↓

Analogs

12408519
12408519

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Popular Name: 3-(2-fluorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(2-fluorophenyl)-9-propyl-8,10…

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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) 4.15 7.32 -10.1 0 4 0 43 339.366 3 ↓

Analogs

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Popular Name: 3-(4-benzylpiperazin-1-yl)-6-phenyl-pyridazine 3-(4-benzylpiperazin-1-yl)-6-phe…

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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) 3.81 9.96 -9.72 0 4 0 32 330.435 4 ↓

Analogs

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Popular Name: (7E)-7-[(4-fluorophenyl)methylene]-9-methyl-3-(2-pyridylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazi (7E)-7-[(4-fluorophenyl)methylen…

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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) 3.62 8.38 -11.82 0 5 0 56 402.425 3 ↓
Mid Mid (pH 6-8) 3.62 9.12 -42.28 1 5 1 57 403.433 3 ↓

Analogs

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Popular Name: (7Z)-7-[(2,4-dimethoxyphenyl)methylene]-9-methyl-3-(4-pyridylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benz (7Z)-7-[(2,4-dimethoxyphenyl)met…

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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) 3.38 7.2 -12.95 0 7 0 74 444.487 5 ↓
Lo Low (pH 4.5-6) 3.38 7.66 -44.98 1 7 1 75 445.495 5 ↓

Analogs

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Popular Name: N-[(1S)-2-[(E)-3H-1,3-benzothiazol-2-ylideneamino]-1-methyl-2-oxo-ethyl]-5,6,7-trimethoxy-1H-indole- N-[(1S)-2-[(E)-3H-1,3-benzothiaz…

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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) 4.01 5.19 -13.93 3 9 0 118 454.508 6 ↓

Analogs

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Popular Name: (7Z)-3-cyclopropyl-9-methyl-7-(2-thienylmethylene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (7Z)-3-cyclopropyl-9-methyl-7-(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) 3.49 7.01 -7.72 0 4 0 43 339.416 2 ↓

Analogs

9158335
9158335

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Popular Name: N-[3-cyano-1-(3-isopropoxypropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-2-ylidene]-2-ethoxybenzamide N-[3-cyano-1-(3-isopropoxypropyl…

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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) 4.55 13.63 -28.61 0 9 0 111 485.544 8 ↓
Lo Low (pH 4.5-6) 0.63 14.82 -39.8 1 9 1 110 486.552 9 ↓

Analogs

13725022
13725022

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Popular Name: (NE)-N-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chlorophenyl)-4-methyl-thiazole-5-carboxamide (NE)-N-(3H-1,3-benzothiazol-2-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) 6.25 8.65 -12.15 1 4 0 58 385.901 2 ↓
Hi High (pH 8-9.5) 5.39 7.74 -53.12 0 4 -1 61 384.893 3 ↓

Analogs

12408726
12408726

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Popular Name: 9-(2-methoxyethyl)-3-(4-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-(2-methoxyethyl)-3-(4-methoxyp…

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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) 3.42 5.55 -12.45 0 6 0 61 381.428 5 ↓

Analogs

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Popular Name: (7E)-9-methyl-3-(4-pyridylmethyl)-7-(2-thienylmethylene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (7E)-9-methyl-3-(4-pyridylmethyl…

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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) 3.23 7.52 -10.79 0 5 0 56 390.464 3 ↓
Lo Low (pH 4.5-6) 3.23 7.98 -42.33 1 5 1 57 391.472 3 ↓

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Popular Name: 3-(2-fluorophenyl)-9-isopropyl-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(2-fluorophenyl)-9-isopropyl-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) 4.17 7.61 -12.25 0 4 0 43 353.393 2 ↓

Analogs

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Popular Name: (7E)-7-benzylidene-9-methyl-3-(4-pyridylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (7E)-7-benzylidene-9-methyl-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) 3.33 8.38 -11.33 0 5 0 56 384.435 3 ↓
Lo Low (pH 4.5-6) 3.33 8.84 -42.9 1 5 1 57 385.443 3 ↓

Analogs

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Popular Name: (NZ)-1-cyclopropyl-6,7-difluoro-8-methoxy-N-(4-methyl-3H-thiazol-2-ylidene)-4-oxo-quinoline-3-carbox (NZ)-1-cyclopropyl-6,7-difluoro-…

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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) 1.57 7.43 -15.75 1 6 0 76 391.399 3 ↓
Mid Mid (pH 6-8) 0.71 6.54 -51.33 0 6 -1 80 390.391 4 ↓

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Popular Name: (NZ)-5-fluoro-N-(4-methyl-3H-thiazol-2-ylidene)-2-(tetrazol-1-yl)benzamide (NZ)-5-fluoro-N-(4-methyl-3H-thi…

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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) 1.99 4.91 -21.15 1 7 0 89 304.31 2 ↓

Analogs

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Popular Name: (7Z)-7-[(2,5-dimethoxyphenyl)methylene]-9-methyl-3-(3-pyridylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benz (7Z)-7-[(2,5-dimethoxyphenyl)met…

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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) 3.43 7.09 -13.59 0 7 0 74 444.487 5 ↓
Lo Low (pH 4.5-6) 3.43 7.56 -45.8 1 7 1 75 445.495 5 ↓

Analogs

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Popular Name: (11aS)-3-(phenylmethyl)-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione (11aS)-3-(phenylmethyl)-11,11a-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

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Popular Name: (11aR)-3-(phenylmethyl)-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione (11aR)-3-(phenylmethyl)-11,11a-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

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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

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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

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Popular Name: (4-fluorophenyl)-methyl-(3-pyridyl)BLAH (4-fluorophenyl)-methyl-(3-pyrid…

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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) 4.00 13.2 -16.44 0 6 0 65 411.44 2 ↓
Lo Low (pH 4.5-6) 4.00 13.71 -19.54 1 6 0 66 412.448 2 ↓
Lo Low (pH 4.5-6) 4.00 13.72 -16.02 1 6 0 66 412.448 2 ↓

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Popular Name: (4-fluorophenyl)-methyl-(3-pyridyl)BLAH (4-fluorophenyl)-methyl-(3-pyrid…

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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) 4.00 11.98 -12.95 0 6 0 65 411.44 2 ↓
Lo Low (pH 4.5-6) 4.00 12.43 -22.75 1 6 0 66 412.448 2 ↓
Lo Low (pH 4.5-6) 4.00 12.5 -12.95 1 6 0 66 412.448 2 ↓

Analogs

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Popular Name: (4-fluorophenyl)-methyl-(3-pyridyl)BLAH (4-fluorophenyl)-methyl-(3-pyrid…

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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) 4.00 12.01 -19.05 0 6 0 65 411.44 2 ↓
Lo Low (pH 4.5-6) 4.00 12.52 -15.78 1 6 0 66 412.448 2 ↓
Lo Low (pH 4.5-6) 4.00 12.46 -12.21 1 6 0 66 412.448 2 ↓

Analogs

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Popular Name: (4-fluorophenyl)-methyl-(3-pyridyl)BLAH (4-fluorophenyl)-methyl-(3-pyrid…

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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) 4.00 13.2 -16.35 0 6 0 65 411.44 2 ↓
Lo Low (pH 4.5-6) 4.00 13.72 -16.03 1 6 0 66 412.448 2 ↓
Lo Low (pH 4.5-6) 4.00 13.71 -19.47 1 6 0 66 412.448 2 ↓

Analogs

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Popular Name: (3,4-dimethoxyphenyl)-methyl-methylsulfanyl-phenyl-BLAH (3,4-dimethoxyphenyl)-methyl-met…

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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) 5.64 14.39 -15.82 0 7 0 71 498.608 5 ↓
Lo Low (pH 4.5-6) 5.64 14.86 -13.04 1 7 0 72 499.616 5 ↓
Lo Low (pH 4.5-6) 5.64 14.06 -13.43 1 7 0 72 499.616 5 ↓

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