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Name |
5,7-Dihydroxy-2-propylchromone
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Molecular Formula | C12H12O4 | |
IUPAC Name* |
5,7-dihydroxy-2-propylchromen-4-one
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SMILES |
CCCC1=CC(=O)C2=C(C=C(C=C2O1)O)O
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InChI |
InChI=1S/C12H12O4/c1-2-3-8-6-10(15)12-9(14)4-7(13)5-11(12)16-8/h4-6,13-14H,2-3H2,1H3
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InChIKey |
VNMQMINAFBHHBP-UHFFFAOYSA-N
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Synonyms |
5,7-dihydroxy-2-propylchromone; CHEMBL485814; 5,7-dihydroxy-2-propyl-chromen-4-one; 5,7-Dihydroxy-2-propyl-4H-chromen-4-one; 2-Propyl-5,7-dihydroxy-4H-1-benzopyran-4-one
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CAS | NA | |
PubChem CID | 5480902 | |
ChEMBL ID | CHEMBL485814 |
Chemical Classification: |
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Molecular Weight: | 220.22 | ALogp: | 1.6 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 16 | QED Weighted: | 0.816 |
Caco-2 Permeability: | -4.734 | MDCK Permeability: | 0.00001390 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.993 |
Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.985 |
30% Bioavailability (F30%): | 0.998 |
Blood-Brain-Barrier Penetration (BBB): | 0.017 | Plasma Protein Binding (PPB): | 94.04% |
Volume Distribution (VD): | 0.611 | Fu: | 9.89% |
CYP1A2-inhibitor: | 0.99 | CYP1A2-substrate: | 0.872 |
CYP2C19-inhibitor: | 0.602 | CYP2C19-substrate: | 0.081 |
CYP2C9-inhibitor: | 0.667 | CYP2C9-substrate: | 0.945 |
CYP2D6-inhibitor: | 0.763 | CYP2D6-substrate: | 0.852 |
CYP3A4-inhibitor: | 0.405 | CYP3A4-substrate: | 0.14 |
Clearance (CL): | 6.221 | Half-life (T1/2): | 0.834 |
hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.095 |
Drug-inuced Liver Injury (DILI): | 0.394 | AMES Toxicity: | 0.567 |
Rat Oral Acute Toxicity: | 0.063 | Maximum Recommended Daily Dose: | 0.528 |
Skin Sensitization: | 0.903 | Carcinogencity: | 0.079 |
Eye Corrosion: | 0.119 | Eye Irritation: | 0.966 |
Respiratory Toxicity: | 0.354 |