| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 22nd, 2009 | 17 | Yes |
Popular Name: 2-prop-1-ynylphenanthrene 2-prop-1-ynylphenanthrene
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) | 4.86 | 11.04 | -6.77 | 0 | 0 | 0 | 0 | 216.283 | 0 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1A1-2-E | Cytochrome P450 1A1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 150 | 0.56 | ADME/T ≤ 10μM |
| CP1A2-2-E | Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 60 | 0.59 | ADME/T ≤ 10μM |
| CP1B1-2-E | Cytochrome P450 1B1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 30 | 0.62 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1A1_HUMAN | P04798 | Cytochrome P450 1A1, Human | 150 | 0.56 | ADME/T ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 60 | 0.59 | ADME/T ≤ 10μM |
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 30 | 0.62 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| Endogenous sterols | |
| Methylation | |
| PPARA activates gene expression | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
