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Name |
(4S)-4,8-dihydroxy-5-methoxy-a-tetralone
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Molecular Formula | C11H12O4 | |
IUPAC Name* |
4,8-dihydroxy-5-methoxy-3,4-dihydro-2H-naphthalen-1-one
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SMILES |
COc1ccc(O)c2c1C(O)CCC2=O
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InChI |
InChI=1S/C11H12O4/c1-15-9-5-4-7(13)10-6(12)2-3-8(14)11(9)10/h4-5,8,13-14H,2-3H2,1H3/t8-/m0/s1
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InChIKey |
DEJCMSKVDRQNTM-QMMMGPOBSA-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: | 208.21 | ALogp: | 1.4 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 15 | QED Weighted: | 0.739 |
Caco-2 Permeability: | -4.622 | MDCK Permeability: | 0.00001480 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.015 |
Human Intestinal Absorption (HIA): | 0.247 | 20% Bioavailability (F20%): | 0.361 |
30% Bioavailability (F30%): | 0.93 |
Blood-Brain-Barrier Penetration (BBB): | 0.441 | Plasma Protein Binding (PPB): | 60.92% |
Volume Distribution (VD): | 0.813 | Fu: | 34.01% |
CYP1A2-inhibitor: | 0.27 | CYP1A2-substrate: | 0.795 |
CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.366 |
CYP2C9-inhibitor: | 0.158 | CYP2C9-substrate: | 0.661 |
CYP2D6-inhibitor: | 0.108 | CYP2D6-substrate: | 0.405 |
CYP3A4-inhibitor: | 0.11 | CYP3A4-substrate: | 0.235 |
Clearance (CL): | 10.887 | Half-life (T1/2): | 0.649 |
hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.209 |
Drug-inuced Liver Injury (DILI): | 0.475 | AMES Toxicity: | 0.836 |
Rat Oral Acute Toxicity: | 0.409 | Maximum Recommended Daily Dose: | 0.069 |
Skin Sensitization: | 0.914 | Carcinogencity: | 0.635 |
Eye Corrosion: | 0.016 | Eye Irritation: | 0.915 |
Respiratory Toxicity: | 0.272 |