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Name |
(R)-2,3-dihydro-2,5-dihydroxy-2-methylchromen-4-one
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Molecular Formula | C9H14O4 | |
IUPAC Name* |
methyl2,4-dihydroxy-6-methylcyclohexene-1-carboxylate
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SMILES |
COC(=O)C1=C(O)CC(O)CC1C
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InChI |
InChI=1S/C9H14O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h5-6,10-11H,3-4H2,1-2H3
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InChIKey |
XPEZPTJDFINTRS-UHFFFAOYSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 186.21 | ALogp: | 0.8 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
Heavy Atoms: | 13 | QED Weighted: | 0.603 |
Caco-2 Permeability: | -4.498 | MDCK Permeability: | 0.00045690 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.085 |
Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.03 |
Blood-Brain-Barrier Penetration (BBB): | 0.544 | Plasma Protein Binding (PPB): | 18.21% |
Volume Distribution (VD): | 0.947 | Fu: | 78.51% |
CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.632 |
CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.872 |
CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.114 |
CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.217 |
CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.383 |
Clearance (CL): | 9.327 | Half-life (T1/2): | 0.891 |
hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.341 |
Drug-inuced Liver Injury (DILI): | 0.317 | AMES Toxicity: | 0.013 |
Rat Oral Acute Toxicity: | 0.133 | Maximum Recommended Daily Dose: | 0.097 |
Skin Sensitization: | 0.074 | Carcinogencity: | 0.036 |
Eye Corrosion: | 0.169 | Eye Irritation: | 0.574 |
Respiratory Toxicity: | 0.04 |