| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 8th, 2004 | 16 | Yes |
Popular Name: pyrene pyrene
Find On: PubMed — Wikipedia — Google
CAS Numbers: 129-00-0 , 1732-13-4 , [129-00-0]
| 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) | 4.88 | 9.9 | -7.64 | 0 | 0 | 0 | 0 | 202.256 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 148 - 152 | Acros Organics |
| Melting_Point | 148-152? | Alfa-Aesar |
| Melting_Point | 148-152° | Alfa-Aesar |
| MP | 150 | TCI |
| BP [°C] | 393 | Acros Organics |
| Boiling_Point | 393? | Alfa-Aesar |
| Boiling_Point | 393° | Alfa-Aesar |
| Target | Catalase(P04040)&Superoxide dismutase [Cu-Zn](P00441)&Thyroid peroxidase(P07202)&Aldo-keto reductase family 1 member C1(Q04828) | Herbal Ingredients Targets |
| Patent Database Links | EP0805188; EP1380556; EP1437395; EP1457548; EP1471062; EP1607384; EP1616957; EP1623970; EP1650200; EP1666970; EP1712557; EP1715019; EP1816114; EP1894923; EP1914226; EP1950195; EP1962354; US2003108892; US2003175742; US2004110830; US2005043414; US2005123935 | ChEBI |
| H phrase | H410: Very toxic to aquatic life with long lasting effects | Acros Organics |
| Hazard | N: Dangerous for the environment | Acros Organics |
| P phrase | P273: Avoid release to the environment | Acros Organics |
| P phrase | P310: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| R phrase | R23: Toxic by inhalation. | Acros Organics |
| R phrase | R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. | Acros Organics |
| S phrase | S29: Do not empty into drains. | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1A1-2-E | Cytochrome P450 1A1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 41 | 0.65 | ADME/T ≤ 10μM |
| CP1A2-2-E | Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 7 | 0.71 | ADME/T ≤ 10μM |
| CP1B1-2-E | Cytochrome P450 1B1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 2 | 0.76 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1A1_HUMAN | P04798 | Cytochrome P450 1A1, Human | 41 | 0.65 | ADME/T ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 7 | 0.71 | ADME/T ≤ 10μM |
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 2 | 0.76 | 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 |
