![]() |
Name |
2-benzylpyrone
|
Molecular Formula | C12H10O2 | |
IUPAC Name* |
2-benzylpyran-4-one
|
|
SMILES |
O=c1ccoc(Cc2ccccc2)c1
|
|
InChI |
InChI=1S/C12H10O2/c13-11-6-7-14-12(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2
|
|
InChIKey |
BOUHFUZGDCMIBB-UHFFFAOYSA-N
|
|
Synonyms |
NA
|
|
CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
|
|
---|
Molecular Weight: | 186.21 | ALogp: | 2.2 |
HBD: | 0 | HBA: | 2 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 30.2 | Aromatic Rings: | 2 |
Heavy Atoms: | 14 | QED Weighted: | 0.721 |
Caco-2 Permeability: | -4.429 | MDCK Permeability: | 0.00002870 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.031 |
Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.97 |
30% Bioavailability (F30%): | 0.009 |
Blood-Brain-Barrier Penetration (BBB): | 0.375 | Plasma Protein Binding (PPB): | 95.38% |
Volume Distribution (VD): | 1.048 | Fu: | 1.52% |
CYP1A2-inhibitor: | 0.834 | CYP1A2-substrate: | 0.527 |
CYP2C19-inhibitor: | 0.941 | CYP2C19-substrate: | 0.192 |
CYP2C9-inhibitor: | 0.745 | CYP2C9-substrate: | 0.422 |
CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.474 |
CYP3A4-inhibitor: | 0.078 | CYP3A4-substrate: | 0.605 |
Clearance (CL): | 10.032 | Half-life (T1/2): | 0.791 |
hERG Blockers: | 0.071 | Human Hepatotoxicity (H-HT): | 0.362 |
Drug-inuced Liver Injury (DILI): | 0.849 | AMES Toxicity: | 0.117 |
Rat Oral Acute Toxicity: | 0.098 | Maximum Recommended Daily Dose: | 0.037 |
Skin Sensitization: | 0.171 | Carcinogencity: | 0.676 |
Eye Corrosion: | 0.068 | Eye Irritation: | 0.966 |
Respiratory Toxicity: | 0.251 |