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Name |
Flavipin
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Molecular Formula | C9H8O5 | |
IUPAC Name* |
3,4,5-trihydroxy-6-methylphthalaldehyde
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SMILES |
CC1=C(C(=C(C(=C1O)O)O)C=O)C=O
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InChI |
InChI=1S/C9H8O5/c1-4-5(2-10)6(3-11)8(13)9(14)7(4)12/h2-3,12-14H,1H3
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InChIKey |
COJARPHAKVBMFD-UHFFFAOYSA-N
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Synonyms |
Flavipin; DTXSID50197479; HY-N10295; CS-0373679
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CAS | 483-53-4 | |
PubChem CID | 3083587 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 196.16 | ALogp: | 0.7 |
HBD: | 3 | HBA: | 5 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 94.8 | Aromatic Rings: | 1 |
Heavy Atoms: | 14 | QED Weighted: | 0.487 |
Caco-2 Permeability: | -5.222 | MDCK Permeability: | 0.00000315 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.661 |
30% Bioavailability (F30%): | 0.848 |
Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 92.93% |
Volume Distribution (VD): | 0.684 | Fu: | 4.11% |
CYP1A2-inhibitor: | 0.132 | CYP1A2-substrate: | 0.075 |
CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.061 |
CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.344 |
CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.166 |
CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.072 |
Clearance (CL): | 6.563 | Half-life (T1/2): | 0.906 |
hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.023 |
Drug-inuced Liver Injury (DILI): | 0.054 | AMES Toxicity: | 0.485 |
Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.647 |
Skin Sensitization: | 0.839 | Carcinogencity: | 0.033 |
Eye Corrosion: | 0.987 | Eye Irritation: | 0.935 |
Respiratory Toxicity: | 0.954 |