In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
November 14th, 2009 | 20 | Yes |
Popular Name: 4-amino-2-[[(2R)-2-(3-pyridyl)pyrrolidin-1-yl]methyl]phenol 4-amino-2-[[(2R)-2-(3-pyridyl)py…
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) | 1.48 | 4.07 | -37.37 | 4 | 4 | 1 | 64 | 270.356 | 3 | ↓ |
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) | 2.94 | 7.69 | -39.12 | 2 | 3 | 1 | 38 | 269.368 | 3 | ↓ |
Hi High (pH 8-9.5) | 2.94 | 8.12 | -27.26 | 1 | 3 | 0 | 40 | 268.36 | 3 | ↓ |
Lo Low (pH 4.5-6) | 2.94 | 8.12 | -108.7 | 3 | 3 | 2 | 39 | 270.376 | 3 | ↓ |
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) | 2.94 | 7.88 | -36.8 | 2 | 3 | 1 | 38 | 269.368 | 3 | ↓ |
Hi High (pH 8-9.5) | 2.94 | 8.1 | -34.37 | 1 | 3 | 0 | 40 | 268.36 | 3 | ↓ |
Lo Low (pH 4.5-6) | 2.94 | 8.32 | -100.86 | 3 | 3 | 2 | 39 | 270.376 | 3 | ↓ |
Popular Name: 5-methoxy-2-[[(2R)-2-(3-pyridyl)-1-piperidyl]methyl]phenol 5-methoxy-2-[[(2R)-2-(3-pyridyl)…
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 | 6.65 | -35.22 | 2 | 4 | 1 | 47 | 299.394 | 4 | ↓ |
Hi High (pH 8-9.5) | 2.97 | 7.42 | -38.39 | 1 | 4 | 0 | 50 | 298.386 | 4 | ↓ |
Lo Low (pH 4.5-6) | 2.97 | 7.08 | -99.47 | 3 | 4 | 2 | 48 | 300.402 | 4 | ↓ |
Popular Name: 5-methoxy-2-[[(2S)-2-(3-pyridyl)-1-piperidyl]methyl]phenol 5-methoxy-2-[[(2S)-2-(3-pyridyl)…
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 | 6.55 | -35.17 | 2 | 4 | 1 | 47 | 299.394 | 4 | ↓ |
Hi High (pH 8-9.5) | 2.97 | 7.34 | -32.08 | 1 | 4 | 0 | 50 | 298.386 | 4 | ↓ |
Lo Low (pH 4.5-6) | 2.97 | 6.99 | -103.63 | 3 | 4 | 2 | 48 | 300.402 | 4 | ↓ |
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 | 1.7 | -31.65 | 1 | 3 | 1 | 26 | 283.395 | 4 | ↓ |
Lo Low (pH 4.5-6) | 3.00 | 1.81 | -91.9 | 2 | 3 | 2 | 27 | 284.403 | 4 | ↓ |
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 | 9.49 | -30 | 1 | 3 | 1 | 27 | 283.395 | 4 | ↓ |
Lo Low (pH 4.5-6) | 3.00 | 10.01 | -94.56 | 2 | 3 | 2 | 28 | 284.403 | 4 | ↓ |
Popular Name: 4-methoxy-2-[[(2R)-2-(3-pyridyl)-1-piperidyl]methyl]phenol 4-methoxy-2-[[(2R)-2-(3-pyridyl)…
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 | 7.29 | -36.58 | 2 | 4 | 1 | 47 | 299.394 | 4 | ↓ |
Hi High (pH 8-9.5) | 2.97 | 7.49 | -32.45 | 1 | 4 | 0 | 50 | 298.386 | 4 | ↓ |
Lo Low (pH 4.5-6) | 2.97 | 7.74 | -102.44 | 3 | 4 | 2 | 48 | 300.402 | 4 | ↓ |
Popular Name: 4-methoxy-2-[[(2S)-2-(3-pyridyl)-1-piperidyl]methyl]phenol 4-methoxy-2-[[(2S)-2-(3-pyridyl)…
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 | 6.66 | -38.56 | 2 | 4 | 1 | 47 | 299.394 | 4 | ↓ |
Hi High (pH 8-9.5) | 2.97 | 7.07 | -34.21 | 1 | 4 | 0 | 50 | 298.386 | 4 | ↓ |
Lo Low (pH 4.5-6) | 2.97 | 7.1 | -110.5 | 3 | 4 | 2 | 48 | 300.402 | 4 | ↓ |
Popular Name: 3-[1-[(2,4-dimethoxy-3-methyl-phenyl)methyl]-2-piperidyl]pyridine 3-[1-[(2,4-dimethoxy-3-methyl-ph…
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) | 3.41 | 9.43 | -37.5 | 1 | 4 | 1 | 36 | 327.448 | 5 | ↓ |
Lo Low (pH 4.5-6) | 3.41 | 9.93 | -103.28 | 2 | 4 | 2 | 37 | 328.456 | 5 | ↓ |