UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-cyclohexyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (2R)-2-cyclohexyl-2-(3,5-dihydro…

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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) 2.69 4.98 -48.27 3 3 1 40 275.416 3 ↓
Lo Low (pH 4.5-6) 2.69 6.95 -128.29 4 3 2 41 276.424 3 ↓

Analogs

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Popular Name: (2S)-2-cyclohexyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (2S)-2-cyclohexyl-2-(3,5-dihydro…

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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) 2.69 5.34 -46.75 3 3 1 40 275.416 3 ↓
Lo Low (pH 4.5-6) 2.69 6.91 -130.89 4 3 2 41 276.424 3 ↓

Analogs

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Popular Name: 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexanecarbaldehyde 1-(3,5-dihydro-2H-1,4-benzoxazep…

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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 9.01 -40.67 1 3 1 31 274.384 3 ↓
Mid Mid (pH 6-8) 3.42 7.57 -6.67 0 3 0 30 273.376 3 ↓

Analogs

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Popular Name: 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexanamine 1-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 3.00 5.66 -41.61 3 3 1 40 261.389 2 ↓
Lo Low (pH 4.5-6) 3.00 7.33 -125.44 4 3 2 41 262.397 2 ↓

Analogs

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Popular Name: 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexanamine 4-(3,5-dihydro-2H-1,4-benzoxazep…

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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 6.81 -96.74 4 3 2 41 262.397 2 ↓
Hi High (pH 8-9.5) 1.79 5.09 -45.48 3 3 1 40 261.389 2 ↓

Analogs

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Popular Name: (1S,3R)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexanamine (1S,3R)-3-(3,5-dihydro-2H-1,4-be…

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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) 2.02 6.8 -102.09 4 3 2 41 262.397 2 ↓
Hi High (pH 8-9.5) 2.02 5.08 -47.11 3 3 1 40 261.389 2 ↓

Analogs

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Popular Name: (1S,3S)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexanamine (1S,3S)-3-(3,5-dihydro-2H-1,4-be…

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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) 2.02 6.97 -106.4 4 3 2 41 262.397 2 ↓
Hi High (pH 8-9.5) 2.02 5.16 -46.39 3 3 1 40 261.389 2 ↓

Analogs

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Popular Name: 1-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexyl]-N-methyl-methanamine 1-[1-(3,5-dihydro-2H-1,4-benzoxa…

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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 7.25 -44.32 2 3 1 29 289.443 4 ↓
Lo Low (pH 4.5-6) 3.38 8.88 -114.15 3 3 2 30 290.451 4 ↓

Analogs

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Popular Name: [1-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexyl]methanamine [1-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 2.40 5.63 -50.25 3 3 1 40 275.416 3 ↓
Lo Low (pH 4.5-6) 2.40 7.09 -122.59 4 3 2 41 276.424 3 ↓

Analogs

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Popular Name: (1S,2S,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methyl-cyclohexanamine (1S,2S,4R)-2-(3,5-dihydro-2H-1,4…

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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) 2.26 5.87 -47.88 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.26 7.63 -119.65 4 3 2 41 276.424 2 ↓

Analogs

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Popular Name: (1S,2S,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methyl-cyclohexanamine (1S,2S,4S)-2-(3,5-dihydro-2H-1,4…

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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) 2.26 5.51 -50.05 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.26 7.23 -121.76 4 3 2 41 276.424 2 ↓

Analogs

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Popular Name: (1R,2S,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methyl-cyclohexanamine (1R,2S,4R)-2-(3,5-dihydro-2H-1,4…

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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) 2.26 5.74 -49.8 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.26 7.46 -122.89 4 3 2 41 276.424 2 ↓

Analogs

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Popular Name: (1R,2S,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methyl-cyclohexanamine (1R,2S,4S)-2-(3,5-dihydro-2H-1,4…

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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) 2.26 5.53 -50.06 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.26 7.23 -122.47 4 3 2 41 276.424 2 ↓

Analogs

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Popular Name: (1S,2S,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,4-dimethyl-cyclohexanamine (1S,2S,4R)-2-(3,5-dihydro-2H-1,4…

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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) 3.17 7.54 -42.36 2 3 1 29 289.443 3 ↓
Lo Low (pH 4.5-6) 3.17 9.36 -114.48 3 3 2 30 290.451 3 ↓

Analogs

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Popular Name: (1S,2S,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,4-dimethyl-cyclohexanamine (1S,2S,4S)-2-(3,5-dihydro-2H-1,4…

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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) 3.17 7.22 -44.45 2 3 1 29 289.443 3 ↓
Lo Low (pH 4.5-6) 3.17 8.94 -116.09 3 3 2 30 290.451 3 ↓

Analogs

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Popular Name: (1R,2S,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,4-dimethyl-cyclohexanamine (1R,2S,4R)-2-(3,5-dihydro-2H-1,4…

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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) 3.17 7.49 -44.09 2 3 1 29 289.443 3 ↓
Lo Low (pH 4.5-6) 3.17 9.17 -116.81 3 3 2 30 290.451 3 ↓

Analogs

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Popular Name: (1R,2S,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,4-dimethyl-cyclohexanamine (1R,2S,4S)-2-(3,5-dihydro-2H-1,4…

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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) 3.17 7.1 -43.42 2 3 1 29 289.443 3 ↓
Lo Low (pH 4.5-6) 3.17 8.92 -116.31 3 3 2 30 290.451 3 ↓

Analogs

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Popular Name: (1S,2S,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-ethyl-cyclohexanamine (1S,2S,4R)-2-(3,5-dihydro-2H-1,4…

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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) 2.95 6.44 -48.38 3 3 1 40 289.443 3 ↓
Lo Low (pH 4.5-6) 2.95 8.26 -121.55 4 3 2 41 290.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-ethyl-cyclohexanamine (1S,2S,4S)-2-(3,5-dihydro-2H-1,4…

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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) 2.95 6.16 -50.15 3 3 1 40 289.443 3 ↓
Lo Low (pH 4.5-6) 2.95 7.87 -122.72 4 3 2 41 290.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-ethyl-cyclohexanamine (1R,2S,4R)-2-(3,5-dihydro-2H-1,4…

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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) 2.95 6.39 -50.04 3 3 1 40 289.443 3 ↓
Lo Low (pH 4.5-6) 2.95 8.1 -123.63 4 3 2 41 290.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-ethyl-cyclohexanamine (1R,2S,4S)-2-(3,5-dihydro-2H-1,4…

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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) 2.95 6.14 -50.48 3 3 1 40 289.443 3 ↓
Lo Low (pH 4.5-6) 2.95 7.85 -124.2 4 3 2 41 290.451 3 ↓

Analogs

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Popular Name: (1S,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexanamine (1S,2S)-2-(3,5-dihydro-2H-1,4-be…

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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 4.92 -49.29 3 3 1 40 261.389 2 ↓
Lo Low (pH 4.5-6) 2.26 6.6 -119.52 4 3 2 41 262.397 2 ↓

Analogs

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Popular Name: (1S,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexanamine (1S,2R)-2-(3,5-dihydro-2H-1,4-be…

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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 5.15 -49.13 3 3 1 40 261.389 2 ↓
Lo Low (pH 4.5-6) 2.26 6.84 -120.82 4 3 2 41 262.397 2 ↓

Analogs

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Popular Name: (1R,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-methyl-cyclohexanamine (1R,2R)-2-(3,5-dihydro-2H-1,4-be…

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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 6.93 -41.56 2 3 1 29 275.416 3 ↓
Lo Low (pH 4.5-6) 3.17 8.71 -112.55 3 3 2 30 276.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-methyl-cyclohexanamine (1S,2R)-2-(3,5-dihydro-2H-1,4-be…

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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 6.89 -43.42 2 3 1 29 275.416 3 ↓
Lo Low (pH 4.5-6) 3.17 8.56 -114.9 3 3 2 30 276.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-methyl-cyclohexanamine (1R,2S)-2-(3,5-dihydro-2H-1,4-be…

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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 6.89 -43.44 2 3 1 29 275.416 3 ↓
Lo Low (pH 4.5-6) 3.17 8.56 -114.86 3 3 2 30 276.424 3 ↓

Analogs

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Popular Name: (1S,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-methyl-cyclohexanamine (1S,2S)-2-(3,5-dihydro-2H-1,4-be…

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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 6.94 -41.6 2 3 1 29 275.416 3 ↓
Lo Low (pH 4.5-6) 3.17 8.75 -112.55 3 3 2 30 276.424 3 ↓

Analogs

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Popular Name: (1R,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-ethyl-cyclohexanamine (1R,2R)-2-(3,5-dihydro-2H-1,4-be…

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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) 3.54 7.86 -40.27 2 3 1 29 289.443 4 ↓
Lo Low (pH 4.5-6) 3.54 9.6 -111.75 3 3 2 30 290.451 4 ↓

Analogs

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Popular Name: (1S,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-ethyl-cyclohexanamine (1S,2R)-2-(3,5-dihydro-2H-1,4-be…

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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) 3.54 7.58 -41.33 2 3 1 29 289.443 4 ↓
Lo Low (pH 4.5-6) 3.54 9.37 -114.07 3 3 2 30 290.451 4 ↓

Analogs

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Popular Name: (1R,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-ethyl-cyclohexanamine (1R,2S)-2-(3,5-dihydro-2H-1,4-be…

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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) 3.54 7.73 -42.05 2 3 1 29 289.443 4 ↓
Lo Low (pH 4.5-6) 3.54 9.4 -114.27 3 3 2 30 290.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-ethyl-cyclohexanamine (1S,2S)-2-(3,5-dihydro-2H-1,4-be…

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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) 3.54 7.85 -40.27 2 3 1 29 289.443 4 ↓
Lo Low (pH 4.5-6) 3.54 9.6 -111.67 3 3 2 30 290.451 4 ↓

Analogs

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Popular Name: 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexanecarboxylic 1-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 2.85 9.59 -38.22 1 4 0 54 289.375 3 ↓
Hi High (pH 8-9.5) 2.85 6.74 -49.36 0 4 -1 53 288.367 3 ↓

Analogs

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Popular Name: [1-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexyl]methanol [1-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 2.97 6.49 -33.39 2 3 1 34 276.4 3 ↓
Hi High (pH 8-9.5) 2.97 5.05 -4.79 1 3 0 33 275.392 3 ↓

Analogs

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Popular Name: (1S,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexanol (1S,2S)-2-(3,5-dihydro-2H-1,4-be…

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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) 2.75 6.41 -35.12 2 3 1 34 262.373 2 ↓
Hi High (pH 8-9.5) 2.75 4.59 -4.95 1 3 0 33 261.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexanol (1S,2R)-2-(3,5-dihydro-2H-1,4-be…

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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) 2.75 6.27 -34.27 2 3 1 34 262.373 2 ↓
Hi High (pH 8-9.5) 2.75 4.47 -4.95 1 3 0 33 261.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methyl-cyclohexanol (1S,2S,4R)-2-(3,5-dihydro-2H-1,4…

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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) 2.76 7.03 -35.64 2 3 1 34 276.4 2 ↓
Hi High (pH 8-9.5) 2.76 5.2 -4.35 1 3 0 33 275.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methyl-cyclohexanol (1S,2S,4S)-2-(3,5-dihydro-2H-1,4…

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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) 2.76 6.8 -35.68 2 3 1 34 276.4 2 ↓
Hi High (pH 8-9.5) 2.76 4.98 -4.38 1 3 0 33 275.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methyl-cyclohexanol (1R,2S,4R)-2-(3,5-dihydro-2H-1,4…

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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) 2.76 7.46 -32.32 2 3 1 34 276.4 2 ↓
Hi High (pH 8-9.5) 2.76 6.16 -4.24 1 3 0 33 275.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-methyl-cyclohexanol (1R,2S,4S)-2-(3,5-dihydro-2H-1,4…

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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) 2.76 6.65 -34.75 2 3 1 34 276.4 2 ↓
Hi High (pH 8-9.5) 2.76 4.88 -4.78 1 3 0 33 275.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-ethyl-cyclohexanol (1S,2S,4R)-2-(3,5-dihydro-2H-1,4…

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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) 3.44 7.68 -35.69 2 3 1 34 290.427 3 ↓
Hi High (pH 8-9.5) 3.44 5.86 -4.29 1 3 0 33 289.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-ethyl-cyclohexanol (1S,2S,4S)-2-(3,5-dihydro-2H-1,4…

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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) 3.44 7.83 -31.78 2 3 1 34 290.427 3 ↓
Hi High (pH 8-9.5) 3.44 6.53 -4.08 1 3 0 33 289.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-ethyl-cyclohexanol (1R,2S,4R)-2-(3,5-dihydro-2H-1,4…

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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) 3.44 7.53 -35.1 2 3 1 34 290.427 3 ↓
Hi High (pH 8-9.5) 3.44 5.75 -4.79 1 3 0 33 289.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-ethyl-cyclohexanol (1R,2S,4S)-2-(3,5-dihydro-2H-1,4…

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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) 3.44 7.33 -39.04 2 3 1 34 290.427 3 ↓
Hi High (pH 8-9.5) 3.44 5.53 -4.52 1 3 0 33 289.419 3 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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