In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
May 10th, 2010 | 20 | Yes |
Popular Name: (1R,2S)-N1-[(3-bromophenyl)methyl]-N1-methyl-1-(5-methyl-2-thienyl)propane-1,2-diamine (1R,2S)-N1-[(3-bromophenyl)methy…
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 | 7.3 | -44.15 | 3 | 2 | 1 | 31 | 354.337 | 5 | ↓ |
Hi High (pH 8-9.5) | 3.44 | 8.81 | -36.66 | 3 | 2 | 1 | 30 | 354.337 | 5 | ↓ |
Hi High (pH 8-9.5) | 3.44 | 6.55 | -2.58 | 2 | 2 | 0 | 29 | 353.329 | 5 | ↓ |
Popular Name: (1R)-N-[(3-bromophenyl)methyl]-1-(5-methyl-2-thienyl)ethanamine (1R)-N-[(3-bromophenyl)methyl]-1…
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 | 9.35 | -40.83 | 2 | 1 | 1 | 17 | 311.268 | 4 | ↓ |
Mid Mid (pH 6-8) | 4.36 | 8.15 | -4.26 | 1 | 1 | 0 | 12 | 310.26 | 4 | ↓ |
Popular Name: (1S)-N-[(3-bromophenyl)methyl]-1-(5-methyl-2-thienyl)ethanamine (1S)-N-[(3-bromophenyl)methyl]-1…
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 | 9.35 | -41.03 | 2 | 1 | 1 | 17 | 311.268 | 4 | ↓ |
Mid Mid (pH 6-8) | 4.36 | 8.12 | -3.5 | 1 | 1 | 0 | 12 | 310.26 | 4 | ↓ |
Popular Name: (1S)-1-(4-bromophenyl)-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]propan-1-amine (1S)-1-(4-bromophenyl)-N-[(1S)-1…
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) | 4.54 | 10.59 | -39.07 | 2 | 1 | 1 | 17 | 339.322 | 5 | ↓ |
Hi High (pH 8-9.5) | 4.54 | 9.77 | -2.97 | 1 | 1 | 0 | 12 | 338.314 | 5 | ↓ |
Popular Name: (1R)-1-(4-bromophenyl)-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]propan-1-amine (1R)-1-(4-bromophenyl)-N-[(1S)-1…
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) | 4.54 | 10.71 | -36.62 | 2 | 1 | 1 | 17 | 339.322 | 5 | ↓ |
Hi High (pH 8-9.5) | 4.54 | 9.9 | -3.3 | 1 | 1 | 0 | 12 | 338.314 | 5 | ↓ |
Popular Name: (1S)-1-(4-bromophenyl)-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]propan-1-amine (1S)-1-(4-bromophenyl)-N-[(1R)-1…
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) | 4.54 | 10.74 | -36.53 | 2 | 1 | 1 | 17 | 339.322 | 5 | ↓ |
Hi High (pH 8-9.5) | 4.54 | 9.83 | -2.66 | 1 | 1 | 0 | 12 | 338.314 | 5 | ↓ |
Popular Name: (1R)-1-(4-bromophenyl)-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]propan-1-amine (1R)-1-(4-bromophenyl)-N-[(1R)-1…
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) | 4.54 | 10.55 | -39.01 | 2 | 1 | 1 | 17 | 339.322 | 5 | ↓ |
Hi High (pH 8-9.5) | 4.54 | 9.78 | -2.55 | 1 | 1 | 0 | 12 | 338.314 | 5 | ↓ |