NPs Basic Information
|
Name |
4,5,6-Trihydroxy-7-methylphthalide
|
| Molecular Formula | C9H8O5 | |
| IUPAC Name* |
4,5,6-trihydroxy-7-methyl-3H-2-benzofuran-1-one
|
|
| SMILES |
CC1=C2C(=C(C(=C1O)O)O)COC2=O
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|
| InChI |
InChI=1S/C9H8O5/c1-3-5-4(2-14-9(5)13)7(11)8(12)6(3)10/h10-12H,2H2,1H3
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|
| InChIKey |
RABLYBQDMDORFH-UHFFFAOYSA-N
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|
| Synonyms |
4,5,6-trihydroxy-7-methylphthalide; 4,5,6-Trihydroxy-7-methyl-1,3-dihydroisobenzofuran-1-one
|
|
| CAS | NA | |
| PubChem CID | 10420195 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 196.16 | ALogp: | 0.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.428 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.308 | MDCK Permeability: | 0.00000524 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.03 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.218 |
| 30% Bioavailability (F30%): | 0.101 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 97.23% |
| Volume Distribution (VD): | 0.472 | Fu: | 9.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.143 | CYP1A2-substrate: | 0.229 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.281 | CYP2C9-substrate: | 0.173 |
| CYP2D6-inhibitor: | 0.059 | CYP2D6-substrate: | 0.159 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.045 |
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ADMET: Excretion
| Clearance (CL): | 15.775 | Half-life (T1/2): | 0.934 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.19 |
| Drug-inuced Liver Injury (DILI): | 0.319 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.162 | Maximum Recommended Daily Dose: | 0.068 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.716 |
| Eye Corrosion: | 0.459 | Eye Irritation: | 0.911 |
| Respiratory Toxicity: | 0.13 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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