| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 5th, 2010 | 18 | Yes |
Popular Name: (1S,2R)-1-[(2R)-2-ethylpyrrolidin-1-yl]-1-(4-fluorophenyl)propan-2-amine (1S,2R)-1-[(2R)-2-ethylpyrrolidi…
| 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) | 2.56 | 4.5 | -43.48 | 3 | 2 | 1 | 31 | 251.369 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.56 | 5.8 | -36.01 | 3 | 2 | 1 | 30 | 251.369 | 4 | ↓ |
Popular Name: (2R)-2-[(2R)-2-ethylpyrrolidin-1-yl]-2-(4-fluorophenyl)ethanamine (2R)-2-[(2R)-2-ethylpyrrolidin-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) | 2.16 | 5.79 | -46.48 | 3 | 2 | 1 | 31 | 237.342 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.16 | 7.4 | -31.07 | 3 | 2 | 1 | 30 | 237.342 | 4 | ↓ |
Popular Name: (2R)-2-[(2S)-2-ethylpyrrolidin-1-yl]-2-(4-fluorophenyl)ethanamine (2R)-2-[(2S)-2-ethylpyrrolidin-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) | 2.16 | 5.21 | -49.6 | 3 | 2 | 1 | 31 | 237.342 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.16 | 6.9 | -31.31 | 3 | 2 | 1 | 30 | 237.342 | 4 | ↓ |
Popular Name: (2R)-2-[(2R)-2-ethyl-1-piperidyl]-2-(4-fluorophenyl)ethanamine (2R)-2-[(2R)-2-ethyl-1-piperidyl…
| 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) | 2.67 | 4.63 | -49.09 | 3 | 2 | 1 | 31 | 251.369 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.67 | 6.48 | -32.46 | 3 | 2 | 1 | 30 | 251.369 | 4 | ↓ |
Popular Name: (2R)-2-[(2S)-2-ethyl-1-piperidyl]-2-(4-fluorophenyl)ethanamine (2R)-2-[(2S)-2-ethyl-1-piperidyl…
| 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) | 2.67 | 5.74 | -50.37 | 3 | 2 | 1 | 31 | 251.369 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.67 | 7.3 | -31.46 | 3 | 2 | 1 | 30 | 251.369 | 4 | ↓ |
