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Analogs

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Popular Name: 2-(dimethyl-oxo-BLAHyl)-N-phenethyl-acetamide 2-(dimethyl-oxo-BLAHyl)-N-phenet…

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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) 3.86 -2.94 -23.96 1 6 0 76 464.616 5 ↓
Lo Low (pH 4.5-6) 3.86 -2.9 -44.3 2 6 1 78 465.624 5 ↓

Analogs

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Popular Name: 2-hydrazino-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carbonitrile 2-hydrazino-7,8-dihydro-5H-thiop…

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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) 0.91 3.98 -6.51 3 4 0 75 206.274 1 ↓

Analogs

25759178
25759178

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Popular Name: N-(4-pyridylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide N-(4-pyridylmethyl)-2-pyrrol-1-y…

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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) 2.34 8.84 -10.21 1 4 0 47 355.488 4 ↓
Lo Low (pH 4.5-6) 2.34 9.3 -41.36 2 4 1 48 356.496 4 ↓

Analogs

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Popular Name: N-methoxy-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide N-methoxy-2-pyrrol-1-yl-5,7-dihy…

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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) 2.18 7.7 -12.11 1 4 0 43 294.401 3 ↓

Analogs

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Popular Name: amino-dimethyl-morpholino-BLAHcarbohydrazide amino-dimethyl-morpholino-BLAHca…

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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 -10.52 -32.95 6 7 1 108 394.546 2 ↓

Analogs

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Popular Name: N-[4-(cyclopropylcarbamoyl)phenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide N-[4-(cyclopropylcarbamoyl)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) 3.48 10.46 -12.88 2 5 0 63 423.563 5 ↓

Analogs

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Popular Name: N-methyl-N-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]amino]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[5, N-methyl-N-[2-oxo-2-[[4-(trifluo…

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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) 4.14 11.13 -14 1 6 0 64 495.548 7 ↓

Analogs

25154826
25154826

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Popular Name: N-(1-isopropylpyrazolo[4,5-e]pyridin-5-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[5,4-c]thiopyran-3-car N-(1-isopropylpyrazolo[4,5-e]pyr…

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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) 3.67 11.08 -12.07 1 6 0 65 423.567 4 ↓

Analogs

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Popular Name: N-[(3-methoxyphenyl)methyl]-N-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxami N-[(3-methoxyphenyl)methyl]-N-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) 3.43 11.81 -13.54 0 4 0 34 398.553 5 ↓

Analogs

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Popular Name: N-[(2-fluorophenyl)methyl]-N-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamid N-[(2-fluorophenyl)methyl]-N-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) 3.51 12.46 -13.94 0 3 0 25 386.517 4 ↓

Analogs

8327772
8327772

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbox N-(1,3-benzodioxol-5-ylmethyl)-N…

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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) 3.29 11.17 -14.77 0 5 0 44 412.536 4 ↓

Analogs

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Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbo N-[(2,4-dimethoxyphenyl)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) 3.44 12.44 -12.18 0 5 0 44 428.579 6 ↓

Analogs

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Popular Name: N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxam N-methyl-N-[2-(2-methylphenoxy)e…

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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) 4.08 13.92 -12.74 0 4 0 34 412.58 6 ↓

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) 3.17 15.05 -12.98 0 7 0 68 496.658 6 ↓
Lo Low (pH 4.5-6) 3.17 15.33 -41.8 1 7 1 69 497.666 6 ↓

Analogs

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Popular Name: N-(2-methyl-3-nitro-phenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide N-(2-methyl-3-nitro-phenyl)-2-py…

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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 11.96 -10.21 1 6 0 80 399.497 4 ↓

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) 3.68 9.47 -16.31 1 5 0 72 372.471 4 ↓

Analogs

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Popular Name: (3,4-difluorophenyl)BLAHone (3,4-difluorophenyl)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) 3.82 8.18 -9.18 1 3 0 46 336.388 1 ↓
Hi High (pH 8-9.5) 4.28 6.5 -39.72 0 3 -1 49 335.38 1 ↓

Analogs

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Popular Name: 1-naphthylmethylBLAHone 1-naphthylmethylBLAHone

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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) 4.67 10.95 -11.99 1 3 0 46 364.495 2 ↓

Analogs

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Popular Name: phenoxymethylBLAHone phenoxymethylBLAHone

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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) 3.20 7.66 -12.27 1 4 0 55 330.434 3 ↓

Analogs

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Popular Name: (4-isopropoxyphenyl)BLAHone (4-isopropoxyphenyl)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) 4.36 8.92 -9.03 1 4 0 55 358.488 3 ↓

Analogs

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Popular Name: [3-(methoxymethyl)phenyl]BLAHone [3-(methoxymethyl)phenyl]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) 3.49 7.77 -10.11 1 4 0 55 344.461 3 ↓

Analogs

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Popular Name: [4-(methylsulfanylmethyl)phenyl]BLAHone [4-(methylsulfanylmethyl)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) 4.06 9.94 -9.54 1 3 0 46 360.529 3 ↓

Analogs

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Popular Name: 3-[(oxoBLAHyl)methyl]benzamide 3-[(oxoBLAHyl)methyl]benzamide

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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 5.6 -17.94 3 5 0 89 357.46 3 ↓

Analogs

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Popular Name: (6-methyl-2-pyridyl)BLAHone (6-methyl-2-pyridyl)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) 2.47 6.5 -13.84 1 4 0 59 315.423 1 ↓
Hi High (pH 8-9.5) 2.93 5.13 -50.14 0 4 -1 62 314.415 1 ↓

Analogs

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Popular Name: cyclopropylmethyl cyclopropylmethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.96 10.22 -9.41 1 5 0 60 376.503 7 ↓

Analogs

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Popular Name: N-[2-(dimethylamino)-2-oxo-ethyl]-N-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-car N-[2-(dimethylamino)-2-oxo-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) 1.79 10.93 -14.89 0 5 0 46 391.562 6 ↓

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) 3.51 8.14 -7.67 1 5 0 69 371.867 5 ↓

Analogs

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Popular Name: (4S)-N-[(5-methylpyrazin-2-yl)methyl]isothiochroman-4-amine (4S)-N-[(5-methylpyrazin-2-yl)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) 2.14 5.39 -6.55 1 3 0 38 271.389 3 ↓
Mid Mid (pH 6-8) 2.14 6.61 -43.52 2 3 1 42 272.397 3 ↓

Analogs

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Popular Name: (4R)-N-[(5-methylpyrazin-2-yl)methyl]isothiochroman-4-amine (4R)-N-[(5-methylpyrazin-2-yl)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) 2.14 5.78 -6.73 1 3 0 38 271.389 3 ↓
Mid Mid (pH 6-8) 2.14 6.61 -42.99 2 3 1 42 272.397 3 ↓

Analogs

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Popular Name: (4R)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]isothiochroman-4-amine (4R)-N-[(4R)-4,5,6,7-tetrahydrob…

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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) 3.08 9.71 -40.53 2 1 1 17 302.488 2 ↓
Mid Mid (pH 6-8) 3.08 9.18 -3.61 1 1 0 12 301.48 2 ↓

Analogs

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Popular Name: (4S)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]isothiochroman-4-amine (4S)-N-[(4R)-4,5,6,7-tetrahydrob…

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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) 3.08 10.34 -38.69 2 1 1 17 302.488 2 ↓
Mid Mid (pH 6-8) 3.08 9.68 -3.47 1 1 0 12 301.48 2 ↓

Analogs

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Popular Name: (4R)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]isothiochroman-4-amine (4R)-N-[(4S)-4,5,6,7-tetrahydrob…

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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) 3.08 10.35 -38.7 2 1 1 17 302.488 2 ↓
Mid Mid (pH 6-8) 3.08 9.33 -3.73 1 1 0 12 301.48 2 ↓

Analogs

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Popular Name: (4S)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]isothiochroman-4-amine (4S)-N-[(4S)-4,5,6,7-tetrahydrob…

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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) 3.08 9.71 -40.53 2 1 1 17 302.488 2 ↓
Mid Mid (pH 6-8) 3.08 9.57 -4.02 1 1 0 12 301.48 2 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-(3-thienyl)ethyl]isothiochroman-4-amine (4S)-N-[(1S)-1-(3-thienyl)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) 3.53 8.52 -40.22 2 1 1 17 276.45 3 ↓
Mid Mid (pH 6-8) 3.53 8.03 -3.22 1 1 0 12 275.442 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-(3-thienyl)ethyl]isothiochroman-4-amine (4S)-N-[(1R)-1-(3-thienyl)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) 3.53 9.2 -39.3 2 1 1 17 276.45 3 ↓
Mid Mid (pH 6-8) 3.53 8.18 -3.7 1 1 0 12 275.442 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(3-thienyl)ethyl]isothiochroman-4-amine (4R)-N-[(1S)-1-(3-thienyl)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) 3.53 9.19 -39.34 2 1 1 17 276.45 3 ↓
Mid Mid (pH 6-8) 3.53 8.54 -2.76 1 1 0 12 275.442 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-(3-thienyl)ethyl]isothiochroman-4-amine (4R)-N-[(1R)-1-(3-thienyl)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) 3.53 8.54 -40.16 2 1 1 17 276.45 3 ↓
Mid Mid (pH 6-8) 3.53 8.52 -3.49 1 1 0 12 275.442 3 ↓

Analogs

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Popular Name: N'-[(4S)-isothiochroman-4-yl]-N-(2-methoxyethyl)-N-methyl-ethane-1,2-diamine N'-[(4S)-isothiochroman-4-yl]-N-…

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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) 2.00 5.39 -40.98 2 3 1 29 281.445 7 ↓
Hi High (pH 8-9.5) 2.00 4.18 -4.47 1 3 0 24 280.437 7 ↓
Lo Low (pH 4.5-6) 2.00 7.81 -120.45 3 3 2 30 282.453 7 ↓

Analogs

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Popular Name: N'-[(4R)-isothiochroman-4-yl]-N-(2-methoxyethyl)-N-methyl-ethane-1,2-diamine N'-[(4R)-isothiochroman-4-yl]-N-…

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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) 2.00 5.39 -40.91 2 3 1 29 281.445 7 ↓
Hi High (pH 8-9.5) 2.00 4.58 -4.27 1 3 0 24 280.437 7 ↓
Lo Low (pH 4.5-6) 2.00 7 -37.18 2 3 1 26 281.445 7 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-cyclohexylethyl]isothiochroman-4-amine (4S)-N-[(1S)-1-cyclohexylethyl]i…

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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) 4.61 9.65 -39.83 2 1 1 17 276.469 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-cyclohexylethyl]isothiochroman-4-amine (4S)-N-[(1R)-1-cyclohexylethyl]i…

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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) 4.61 10.38 -37.81 2 1 1 17 276.469 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-cyclohexylethyl]isothiochroman-4-amine (4R)-N-[(1S)-1-cyclohexylethyl]i…

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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) 4.61 10.28 -38.14 2 1 1 17 276.469 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-cyclohexylethyl]isothiochroman-4-amine (4R)-N-[(1R)-1-cyclohexylethyl]i…

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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) 4.61 9.72 -39.27 2 1 1 17 276.469 3 ↓

Analogs

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Popular Name: dimethylaminoBLAHone dimethylaminoBLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL-1-E Cholesterol Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 5760 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 5760 0.43 Binding ≤ 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) 1.97 5.93 -8.61 0 4 0 46 268.363 1 ↓

Analogs

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Popular Name: (benzylthio)-dimethyl-(m-tolyl)BLAHone (benzylthio)-dimethyl-(m-tolyl)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) 6.75 0.11 -10.04 0 3 0 34 464.681 4 ↓

Analogs

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Popular Name: (allylthio)-dimethyl-(p-tolyl)BLAHone (allylthio)-dimethyl-(p-tolyl)BL…

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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) 5.61 0.39 -9.28 0 3 0 34 414.621 4 ↓

Analogs

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Popular Name: BRD-K81474544-001-01-5 BRD-K81474544-001-01-5

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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) 4.94 10.67 -15.69 2 5 0 72 430.624 4 ↓

Analogs

40176472
40176472

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Popular Name: allyl-(benzylthio)-dimethyl-BLAHone allyl-(benzylthio)-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) 5.48 -0.14 -8.57 0 3 0 34 414.621 5 ↓

Analogs

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Popular Name: dimethyl-(2-methylallylthio)-(p-tolyl)BLAHone dimethyl-(2-methylallylthio)-(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) 6.16 0.69 -9.13 0 3 0 34 428.648 4 ↓

Analogs

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Popular Name: dimethyl-(m-tolyl)-(piperonylthio)BLAHone dimethyl-(m-tolyl)-(piperonylthi…

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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) 6.64 -0.74 -12.99 0 5 0 53 508.69 4 ↓

Parameters Provided:

ring.id = 2273
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 = 2273 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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