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Name |
5-(hydroxymethyl)-3,4-dihydro-1H-2-benzopyran-1-one
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Molecular Formula | C10H10O3 | |
IUPAC Name* |
5-(hydroxymethyl)-3,4-dihydroisochromen-1-one
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SMILES |
O=C1OCCc2c(CO)cccc21
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InChI |
InChI=1S/C10H10O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,11H,4-6H2
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InChIKey |
DNNSYXUCMMUSNY-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: | 178.19 | ALogp: | 0.9 |
HBD: | 1 | HBA: | 3 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
Heavy Atoms: | 13 | QED Weighted: | 0.659 |
Caco-2 Permeability: | -4.376 | MDCK Permeability: | 0.00002520 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.041 |
30% Bioavailability (F30%): | 0.772 |
Blood-Brain-Barrier Penetration (BBB): | 0.626 | Plasma Protein Binding (PPB): | 56.36% |
Volume Distribution (VD): | 1.487 | Fu: | 33.79% |
CYP1A2-inhibitor: | 0.854 | CYP1A2-substrate: | 0.222 |
CYP2C19-inhibitor: | 0.351 | CYP2C19-substrate: | 0.099 |
CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.651 |
CYP2D6-inhibitor: | 0.124 | CYP2D6-substrate: | 0.807 |
CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.234 |
Clearance (CL): | 9.581 | Half-life (T1/2): | 0.909 |
hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.029 |
Drug-inuced Liver Injury (DILI): | 0.173 | AMES Toxicity: | 0.032 |
Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.014 |
Skin Sensitization: | 0.379 | Carcinogencity: | 0.058 |
Eye Corrosion: | 0.007 | Eye Irritation: | 0.973 |
Respiratory Toxicity: | 0.056 |