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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-fluoro-benzamidine 4-(3,4-dihydro-1H-isoquinolin-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) 1.61 5.89 -40.07 4 3 1 55 284.358 3 ↓
Mid Mid (pH 6-8) 1.61 8.28 -91.77 5 3 2 56 285.366 3 ↓

Analogs

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Popular Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide 4-(3,4-dihydro-1H-isoquinolin-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) 2.93 7.37 -16.13 2 2 0 29 282.412 3 ↓
Mid Mid (pH 6-8) 2.93 9.71 -59.09 3 2 1 30 283.42 3 ↓

Analogs

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Popular Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-isopropoxypropyl)benzamide 4-(3,4-dihydro-1H-isoquinolin-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) 3.32 8.78 -9.96 1 4 0 42 366.505 8 ↓

Analogs

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Popular Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-ethoxypropyl)benzamide 4-(3,4-dihydro-1H-isoquinolin-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) 2.96 8.06 -11.75 1 4 0 42 352.478 8 ↓

Analogs

34845199
34845199

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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) 4.87 11.71 -6.11 0 3 0 30 337.463 6 ↓

Analogs

34845199
34845199

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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) 4.87 11.71 -6.06 0 3 0 30 337.463 6 ↓

Analogs

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Popular Name: 3-bromo-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline 3-bromo-2-(3,4-dihydro-1H-isoqui…

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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 6.65 -4.41 2 2 0 29 317.23 2 ↓
Mid Mid (pH 6-8) 3.33 8.98 -33.19 3 2 1 30 318.238 2 ↓

Analogs

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Popular Name: 2-[(5-chloro-2-nitro-phenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline 2-[(5-chloro-2-nitro-phenyl)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) 3.32 8.91 -10.55 0 6 0 68 362.813 5 ↓

Analogs

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Popular Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-dimethylaminopropyl)benzamide 4-(3,4-dihydro-1H-isoquinolin-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) 2.63 11.61 -95.14 3 4 2 38 353.51 7 ↓

Analogs

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Popular Name: (3R)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-[(2-fluorophenyl)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) 1.02 10.98 -32.89 1 3 0 45 285.318 3 ↓
Hi High (pH 8-9.5) 1.02 8.79 -55.48 0 3 -1 43 284.31 3 ↓

Analogs

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Popular Name: (3S)-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3S)-2-[(2-fluorophenyl)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) 1.02 10.78 -23.82 1 3 0 45 285.318 3 ↓
Hi High (pH 8-9.5) 1.02 8.58 -50.33 0 3 -1 43 284.31 3 ↓

Analogs

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Popular Name: (3R)-2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-[(3-fluorophenyl)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) 1.05 10.98 -32.8 1 3 0 45 285.318 3 ↓
Hi High (pH 8-9.5) 1.05 8.83 -51.86 0 3 -1 43 284.31 3 ↓

Analogs

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Popular Name: (3S)-2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3S)-2-[(3-fluorophenyl)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) 1.05 10.98 -27.03 1 3 0 45 285.318 3 ↓
Hi High (pH 8-9.5) 1.05 8.76 -46.15 0 3 -1 43 284.31 3 ↓

Analogs

8698928
8698928

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Popular Name: (3R)-2-(p-tolylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-(p-tolylmethyl)-3,4-dihyd…

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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) 1.36 11.6 -28.23 1 3 0 45 281.355 3 ↓

Analogs

8698928
8698928

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Popular Name: (3S)-2-(p-tolylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic (3S)-2-(p-tolylmethyl)-3,4-dihyd…

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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) 1.36 11.59 -28.42 1 3 0 45 281.355 3 ↓

Analogs

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Popular Name: (3R)-2-(m-tolylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-(m-tolylmethyl)-3,4-dihyd…

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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) 1.33 11.59 -27.79 1 3 0 45 281.355 3 ↓
Hi High (pH 8-9.5) 1.33 9.38 -50.53 0 3 -1 43 280.347 3 ↓

Analogs

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Popular Name: (3S)-2-(m-tolylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic (3S)-2-(m-tolylmethyl)-3,4-dihyd…

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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) 1.33 11.58 -28.48 1 3 0 45 281.355 3 ↓
Hi High (pH 8-9.5) 1.33 9.43 -51.41 0 3 -1 43 280.347 3 ↓

Analogs

8698928
8698928

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Popular Name: (3R)-2-(o-tolylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-(o-tolylmethyl)-3,4-dihyd…

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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) 1.31 11.47 -26.29 1 3 0 45 281.355 3 ↓
Hi High (pH 8-9.5) 1.31 9.59 -47.05 0 3 -1 43 280.347 3 ↓

Analogs

8698928
8698928

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Popular Name: (3S)-2-(o-tolylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic (3S)-2-(o-tolylmethyl)-3,4-dihyd…

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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) 1.31 11.45 -26.16 1 3 0 45 281.355 3 ↓
Hi High (pH 8-9.5) 1.31 9.28 -47.93 0 3 -1 43 280.347 3 ↓

Analogs

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Popular Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-dimethylaminoethyl)benzamide 4-(3,4-dihydro-1H-isoquinolin-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) 2.36 8.67 -47.22 2 4 1 37 338.475 6 ↓
Hi High (pH 8-9.5) 2.36 6.13 -12.15 1 4 0 36 337.467 6 ↓

Analogs

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Popular Name: N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]ethanamine N-[[4-(3,4-dihydro-1H-isoquinoli…

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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) 3.07 8.89 -38.77 2 2 1 20 281.423 5 ↓
Mid Mid (pH 6-8) 3.07 11.18 -90.32 3 2 2 21 282.431 5 ↓

Analogs

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Popular Name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-N-methyl-methanamine 1-[2-(3,4-dihydro-1H-isoquinolin…

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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) 2.64 8.42 -40.49 2 2 1 20 267.396 4 ↓
Mid Mid (pH 6-8) 2.64 10.35 -114.66 3 2 2 21 268.404 4 ↓

Analogs

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Popular Name: N-[[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]ethanamine N-[[2-(3,4-dihydro-1H-isoquinoli…

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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) 3.02 9.28 -39.26 2 2 1 20 281.423 5 ↓
Mid Mid (pH 6-8) 3.02 11.22 -114.72 3 2 2 21 282.431 5 ↓

Analogs

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Popular Name: (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-phenyl-ethanamine (2R)-2-(3,4-dihydro-1H-isoquinol…

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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) 3.10 8.33 -41.24 2 2 1 20 267.396 4 ↓
Mid Mid (pH 6-8) 3.10 10.22 -119.91 3 2 2 21 268.404 4 ↓

Analogs

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Popular Name: (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-phenyl-ethanamine (2S)-2-(3,4-dihydro-1H-isoquinol…

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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) 3.10 8.06 -41.38 2 2 1 20 267.396 4 ↓
Mid Mid (pH 6-8) 3.10 10.22 -119.65 3 2 2 21 268.404 4 ↓

Analogs

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Popular Name: (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-phenyl-ethanamine (2R)-2-(3,4-dihydro-1H-isoquinol…

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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) 3.13 9.18 -40.17 2 2 1 20 281.423 5 ↓
Mid Mid (pH 6-8) 3.13 11.08 -120.81 3 2 2 21 282.431 5 ↓

Analogs

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Popular Name: (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-phenyl-ethanamine (2S)-2-(3,4-dihydro-1H-isoquinol…

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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) 3.13 8.91 -40.51 2 2 1 20 281.423 5 ↓
Mid Mid (pH 6-8) 3.13 11.09 -120.45 3 2 2 21 282.431 5 ↓

Analogs

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Popular Name: 2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline 2-[(4-fluorophenyl)methyl]-3,4-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) 3.30 2.37 -43.91 1 1 1 4 242.317 2 ↓

Analogs

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Popular Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-fluoro-aniline 4-(3,4-dihydro-1H-isoquinolin-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) 2.71 8.37 -41.26 3 2 1 30 257.332 2 ↓
Hi High (pH 8-9.5) 2.71 6.09 -5.26 2 2 0 29 256.324 2 ↓

Analogs

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Popular Name: 2-[(1S)-2-methyl-1-phenyl-propyl]-3,4-dihydro-1H-isoquinolin-5-amine 2-[(1S)-2-methyl-1-phenyl-propyl…

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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 10.08 -33.77 3 2 1 30 281.423 3 ↓
Mid Mid (pH 6-8) 3.87 8.61 -2.98 2 2 0 29 280.415 3 ↓

Analogs

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Popular Name: 2-[(1R)-2-methyl-1-phenyl-propyl]-3,4-dihydro-1H-isoquinolin-5-amine 2-[(1R)-2-methyl-1-phenyl-propyl…

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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 10.07 -34.14 3 2 1 30 281.423 3 ↓
Mid Mid (pH 6-8) 3.87 8.57 -3.39 2 2 0 29 280.415 3 ↓

Analogs

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Popular Name: 7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline 7-methoxy-2-[(4-nitrophenyl)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) 3.12 10.42 -58.01 1 5 1 59 299.35 4 ↓
Mid Mid (pH 6-8) 3.12 8.14 -9.96 0 5 0 58 298.342 4 ↓

Analogs

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Popular Name: 7-methoxy-2-[(4-methoxy-3-nitro-phenyl)methyl]-3,4-dihydro-1H-isoquinoline 7-methoxy-2-[(4-methoxy-3-nitro-…

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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) 3.11 10.49 -58.72 1 6 1 69 329.376 5 ↓
Mid Mid (pH 6-8) 3.11 8.2 -13.48 0 6 0 68 328.368 5 ↓

Analogs

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Popular Name: (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-propan-1-amine (3R)-3-(3,4-dihydro-1H-isoquinol…

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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 6.67 -46.69 3 2 1 31 267.396 4 ↓
Lo Low (pH 4.5-6) 2.39 8.98 -115.68 4 2 2 32 268.404 4 ↓

Analogs

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Popular Name: (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-propan-1-amine (3S)-3-(3,4-dihydro-1H-isoquinol…

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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 7.1 -46.34 3 2 1 31 267.396 4 ↓
Lo Low (pH 4.5-6) 2.39 8.97 -115.33 4 2 2 32 268.404 4 ↓

Analogs

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Popular Name: (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-propanenitrile (3R)-3-(3,4-dihydro-1H-isoquinol…

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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) 2.77 8.93 -7.73 0 2 0 27 262.356 3 ↓
Lo Low (pH 4.5-6) 2.77 11.17 -40.67 1 2 1 28 263.364 3 ↓

Analogs

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Popular Name: (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-propanenitrile (3S)-3-(3,4-dihydro-1H-isoquinol…

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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) 2.77 9.02 -6.76 0 2 0 27 262.356 3 ↓
Lo Low (pH 4.5-6) 2.77 11.12 -40.55 1 2 1 28 263.364 3 ↓

Analogs

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Popular Name: (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-propanamidine (3R)-3-(3,4-dihydro-1H-isoquinol…

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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) 2.68 6.04 -37.05 4 3 1 55 280.395 4 ↓
Lo Low (pH 4.5-6) 2.68 8.42 -111.61 5 3 2 56 281.403 4 ↓

Analogs

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Popular Name: (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-propanamidine (3S)-3-(3,4-dihydro-1H-isoquinol…

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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) 2.68 6.56 -36.59 4 3 1 55 280.395 4 ↓
Lo Low (pH 4.5-6) 2.68 8.47 -111.88 5 3 2 56 281.403 4 ↓

Analogs

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Popular Name: (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-propanethioamide (3R)-3-(3,4-dihydro-1H-isoquinol…

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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) 2.50 7.57 -8.38 2 2 0 29 296.439 4 ↓
Mid Mid (pH 6-8) 2.50 9.69 -43.16 3 2 1 30 297.447 4 ↓

Analogs

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Popular Name: (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-propanethioamide (3S)-3-(3,4-dihydro-1H-isoquinol…

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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) 2.50 8.35 -9.1 2 2 0 29 296.439 4 ↓
Mid Mid (pH 6-8) 2.50 9.7 -42.77 3 2 1 30 297.447 4 ↓

Analogs

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Popular Name: (3R)-2-[[2-(2-dimethylaminoethyloxy)-3-methoxy-phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxam (3R)-2-[[2-(2-dimethylaminoethyl…

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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 7.6 -29.45 3 6 1 69 384.5 8 ↓
Hi High (pH 8-9.5) 2.26 5.08 -11.83 2 6 0 68 383.492 8 ↓
Lo Low (pH 4.5-6) 2.26 8.76 -84.32 4 6 2 70 385.508 8 ↓

Analogs

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Popular Name: (3S)-2-[[2-(2-dimethylaminoethyloxy)-3-methoxy-phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxam (3S)-2-[[2-(2-dimethylaminoethyl…

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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 6.39 -30.53 3 6 1 69 384.5 8 ↓
Hi High (pH 8-9.5) 2.26 3.88 -12.26 2 6 0 68 383.492 8 ↓
Lo Low (pH 4.5-6) 2.26 8.74 -82.63 4 6 2 70 385.508 8 ↓

Analogs

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Popular Name: N-[2-[(2-hydroxy-5-nitro-phenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide N-[2-[(2-hydroxy-5-nitro-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) 2.18 5.22 -16.27 2 7 0 98 341.367 4 ↓
Hi High (pH 8-9.5) 2.18 5.97 -38 1 7 -1 101 340.359 4 ↓
Mid Mid (pH 6-8) 2.18 8.31 -36.66 2 7 0 102 341.367 4 ↓

Analogs

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Popular Name: [(3S)-2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3S)-2-benzyl-3,4-dihydro-1H-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.92 6.58 -50.33 3 2 1 31 253.369 3 ↓

Analogs

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Popular Name: 3-[(1S)-1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzonitrile 3-[(1S)-1-(5-amino-3,4-dihydro-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) 2.86 7.36 -7.32 2 3 0 53 277.371 2 ↓
Mid Mid (pH 6-8) 2.86 9.38 -45 3 3 1 54 278.379 2 ↓

Analogs

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Popular Name: 3-[(1R)-1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzonitrile 3-[(1R)-1-(5-amino-3,4-dihydro-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) 2.86 7.42 -6.34 2 3 0 53 277.371 2 ↓
Mid Mid (pH 6-8) 2.86 9.38 -45.02 3 3 1 54 278.379 2 ↓

Analogs

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Popular Name: (3S)-2-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-[(2-fluorophenyl)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) 2.34 6.14 -8.83 1 3 0 32 298.361 3 ↓

Analogs

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Popular Name: (3R)-2-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-[(2-fluorophenyl)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) 2.34 6.3 -12.29 1 3 0 32 298.361 3 ↓

Analogs

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Popular Name: (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanamine (2S)-2-(3,4-dihydro-1H-isoquinol…

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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 7.63 -46.54 3 2 1 31 281.423 3 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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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 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 = 12153 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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