| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 24th, 2005 | 25 | Yes |
| 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) | 5.80 | 12.27 | -9.52 | 0 | 4 | 0 | 53 | 338.403 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| M.P | 53-54 C | Indofine |
| MP | 53-54o C | Indofine |
| PUBCHEM_PATENT_ID | EP1007034A1; EP1019042A1; US5820915; US5962044; US5990154; US6054477; US6063809; US6124477; US6160006; US6162479; WO1997049301A1; WO1998017667A1; WO1998024316A1; WO1998053658A2; WO1999008676A1; WO1999009976A1; WO2000052015A2; WO2000054768A1 | IBM Patent Data |
| SOLUBILITY | Soluble in Chloroform | Indofine |
| APPEARANCE | White powder | Indofine |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2B1-1-E | Cytochrome P450 2B1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2400 | 0.31 | ADME/T ≤ 10μM |
| CP2B4-1-E | Cytochrome P450 2B4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2800 | 0.31 | ADME/T ≤ 10μM |
| CP2B6-1-E | Cytochrome P450 2B6 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 5200 | 0.30 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 7700 | 0.29 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2B1_RAT | P00176 | Cytochrome P450 2B1, Rat | 2400 | 0.31 | ADME/T ≤ 10μM |
| CP2B4_RABIT | P00178 | Cytochrome P450 2B4, Rabit | 2800 | 0.31 | ADME/T ≤ 10μM |
| CP2B6_HUMAN | P20813 | Cytochrome P450 2B6, Human | 5200 | 0.30 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 2420 | 0.31 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| CYP2E1 reactions | |
| Fatty acids | |
| Xenobiotics |
