NPs Basic Information
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Name |
4-Hydroxyvertixanthone
|
| Molecular Formula | C16H12O6 | |
| IUPAC Name* |
methyl 3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate
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|
| SMILES |
CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)C(=O)OC)O)O
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|
| InChI |
InChI=1S/C16H12O6/c1-7-3-10(18)14-11(4-7)22-12-6-8(17)5-9(16(20)21-2)13(12)15(14)19/h3-6,17-18H,1-2H3
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|
| InChIKey |
MJOGVUMPZLEYIH-UHFFFAOYSA-N
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|
| Synonyms |
4-Hydroxyvertixanthone; 85003-85-6; W4KJT6YJP8; methyl 3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate; Methyl 1,6-dihydroxy-3-methylxanthone-8-carboxylate; methyl 3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate; 9H-Xanthene-1-carboxylic acid, 3,8-dihydroxy-6-methyl-9-oxo-, methyl ester; starbld0013141; UNII-W4KJT6YJP8; MEGxm0_000397; CHEMBL4529229; ACon0_000932; CHEBI:68288; ZINC13335396; Q27136784; 3,8-Dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid methyl ester; Methyl 3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate_120100
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|
| CAS | 85003-85-6 | |
| PubChem CID | 23786313 | |
| ChEMBL ID | CHEMBL4529229 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 300.26 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.529 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.864 | MDCK Permeability: | 0.00001310 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.915 |
| Human Intestinal Absorption (HIA): | 0.03 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.917 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.035 | Plasma Protein Binding (PPB): | 88.90% |
| Volume Distribution (VD): | 0.747 | Fu: | 10.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.971 | CYP1A2-substrate: | 0.907 |
| CYP2C19-inhibitor: | 0.62 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.776 | CYP2C9-substrate: | 0.925 |
| CYP2D6-inhibitor: | 0.765 | CYP2D6-substrate: | 0.426 |
| CYP3A4-inhibitor: | 0.467 | CYP3A4-substrate: | 0.099 |
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ADMET: Excretion
| Clearance (CL): | 3.931 | Half-life (T1/2): | 0.815 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.049 |
| Drug-inuced Liver Injury (DILI): | 0.859 | AMES Toxicity: | 0.351 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.885 |
| Skin Sensitization: | 0.646 | Carcinogencity: | 0.018 |
| Eye Corrosion: | 0.072 | Eye Irritation: | 0.963 |
| Respiratory Toxicity: | 0.219 |
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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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