| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2011 | 33 | Yes |
None
| 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) | -3.70 | -6.9 | -280.85 | 15 | 12 | 4 | 212 | 479.619 | 8 | ↓ |
| Hi High (pH 8-9.5) | -3.70 | -9.8 | -43.45 | 12 | 12 | 1 | 201 | 476.595 | 8 | ↓ |
| Hi High (pH 8-9.5) | -3.70 | -10.11 | -5.31 | 11 | 12 | 0 | 200 | 475.587 | 8 | ↓ |
| Hi High (pH 8-9.5) | -3.70 | -8.95 | -42.73 | 12 | 12 | 1 | 204 | 476.595 | 8 | ↓ |
| Mid Mid (pH 6-8) | -3.70 | -7.03 | -275.26 | 15 | 12 | 4 | 212 | 479.619 | 8 | ↓ |
| Mid Mid (pH 6-8) | -3.70 | -6.62 | -395.39 | 16 | 12 | 5 | 214 | 480.627 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 8.43e+00 g/l | DrugBank-approved |
| ALOGPS_SOLUBILITY | 9.20e+00 g/l | DrugBank-approved |
| UniProt Database Links | AAC2_MYCFO; AAC6C_SERMA; AAC6_ACIBA; AAC6_ACIG1; AAC6_ACIHA; AAC6_MORMO; AAC6_STEMA; AACC3_PSEAI | ChEBI |
| PUBCHEM_PATENT_ID | EP0025495A1; EP0698106A1; EP0725786A1; EP0725786B1; EP0811011A1; EP0859768A1; US4414204; US4888327; US5222936; US5411947; US5484809; US5534620; US5648274; US5686588; US5723589; US5827831; US5962768; US6011030; WO1989003672A1; WO1994013324A1; WO1994026913A | IBM Patent Data |
| Patent Database Links | EP1588702; US2003105066; US2007202077 | ChEBI |
No pre-computed analogs available. Try a structural similarity search.