NPs Basic Information
|
Name |
(3,4)-trans-4-hydroxymellein
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
CC1OC(=O)c2c(O)cccc2C1O
|
|
| InChI |
InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3
|
|
| InChIKey |
STSOHAOGZMLWFR-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 194.19 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.613 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.786 | MDCK Permeability: | 0.00001320 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.275 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.966 | Plasma Protein Binding (PPB): | 70.27% |
| Volume Distribution (VD): | 0.833 | Fu: | 30.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.69 | CYP1A2-substrate: | 0.801 |
| CYP2C19-inhibitor: | 0.088 | CYP2C19-substrate: | 0.367 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.777 |
| CYP2D6-inhibitor: | 0.417 | CYP2D6-substrate: | 0.534 |
| CYP3A4-inhibitor: | 0.076 | CYP3A4-substrate: | 0.193 |
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ADMET: Excretion
| Clearance (CL): | 9.18 | Half-life (T1/2): | 0.742 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.084 |
| Drug-inuced Liver Injury (DILI): | 0.672 | AMES Toxicity: | 0.069 |
| Rat Oral Acute Toxicity: | 0.062 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.11 | Carcinogencity: | 0.22 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.543 |
| Respiratory Toxicity: | 0.177 |
