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Name |
8-Hydroxy-3-hydroxymethyl-6-methoxy-7-methylisocoumarin
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Molecular Formula | C12H12O5 | |
IUPAC Name* |
8-hydroxy-3-(hydroxymethyl)-6-methoxy-7-methylisochromen-1-one
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SMILES |
COc1cc2cc(CO)oc(=O)c2c(O)c1C
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InChI |
InChI=1S/C12H12O5/c1-6-9(16-2)4-7-3-8(5-13)17-12(15)10(7)11(6)14/h3-4,13-14H,5H2,1-2H3
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InChIKey |
CMOYXKFWGDGMQX-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: | 236.22 | ALogp: | 1.3 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 79.9 | Aromatic Rings: | 2 |
Heavy Atoms: | 17 | QED Weighted: | 0.831 |
Caco-2 Permeability: | -4.864 | MDCK Permeability: | 0.00000946 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.798 |
Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.02 |
30% Bioavailability (F30%): | 0.923 |
Blood-Brain-Barrier Penetration (BBB): | 0.148 | Plasma Protein Binding (PPB): | 82.97% |
Volume Distribution (VD): | 0.849 | Fu: | 16.58% |
CYP1A2-inhibitor: | 0.929 | CYP1A2-substrate: | 0.926 |
CYP2C19-inhibitor: | 0.055 | CYP2C19-substrate: | 0.51 |
CYP2C9-inhibitor: | 0.106 | CYP2C9-substrate: | 0.746 |
CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.605 |
CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.227 |
Clearance (CL): | 8.049 | Half-life (T1/2): | 0.832 |
hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.543 |
Drug-inuced Liver Injury (DILI): | 0.772 | AMES Toxicity: | 0.128 |
Rat Oral Acute Toxicity: | 0.095 | Maximum Recommended Daily Dose: | 0.057 |
Skin Sensitization: | 0.784 | Carcinogencity: | 0.047 |
Eye Corrosion: | 0.006 | Eye Irritation: | 0.551 |
Respiratory Toxicity: | 0.051 |