In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
November 20th, 2009 | 18 | Yes |
Popular Name: (2S)-2-methyl-3-[4-(3-pyridylmethyl)piperazin-1-yl]propan-1-amine (2S)-2-methyl-3-[4-(3-pyridylmet…
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) | -0.05 | 3.84 | -94.39 | 4 | 4 | 2 | 48 | 250.39 | 5 | ↓ |
Mid Mid (pH 6-8) | -0.05 | 3.56 | -107.64 | 4 | 4 | 2 | 48 | 250.39 | 5 | ↓ |
Mid Mid (pH 6-8) | -0.05 | 1.59 | -45.4 | 3 | 4 | 1 | 47 | 249.382 | 5 | ↓ |
Lo Low (pH 4.5-6) | -0.05 | 4.03 | -162.86 | 5 | 4 | 3 | 49 | 251.398 | 5 | ↓ |
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) | 0.07 | 3.43 | -34.94 | 2 | 3 | 1 | 29 | 192.286 | 2 | ↓ |
Lo Low (pH 4.5-6) | 0.07 | 2.53 | -39.69 | 2 | 3 | 1 | 33 | 192.286 | 2 | ↓ |
Lo Low (pH 4.5-6) | 0.07 | 2.99 | -82.51 | 3 | 3 | 2 | 34 | 193.294 | 2 | ↓ |
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) | 0.67 | 4.88 | -36.88 | 1 | 3 | 1 | 21 | 206.313 | 2 | ↓ |
Hi High (pH 8-9.5) | 0.67 | 3.05 | -4.31 | 0 | 3 | 0 | 19 | 205.305 | 2 | ↓ |
Mid Mid (pH 6-8) | 0.67 | 5.16 | -36.3 | 1 | 3 | 1 | 21 | 206.313 | 2 | ↓ |