NPs Basic Information
|
Name |
alternariol 4-methyl ether
|
| Molecular Formula | C15H12O5 | |
| IUPAC Name* |
3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one
|
|
| SMILES |
COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1
|
|
| InChI |
InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3
|
|
| InChIKey |
LCSDQFNUYFTXMT-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: | 272.26 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.523 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.951 | MDCK Permeability: | 0.00000918 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.99 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.023 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 93.72% |
| Volume Distribution (VD): | 0.721 | Fu: | 9.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.986 | CYP1A2-substrate: | 0.921 |
| CYP2C19-inhibitor: | 0.496 | CYP2C19-substrate: | 0.081 |
| CYP2C9-inhibitor: | 0.618 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.766 | CYP2D6-substrate: | 0.887 |
| CYP3A4-inhibitor: | 0.498 | CYP3A4-substrate: | 0.104 |
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ADMET: Excretion
| Clearance (CL): | 6.851 | Half-life (T1/2): | 0.629 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.191 |
| Drug-inuced Liver Injury (DILI): | 0.954 | AMES Toxicity: | 0.376 |
| Rat Oral Acute Toxicity: | 0.052 | Maximum Recommended Daily Dose: | 0.913 |
| Skin Sensitization: | 0.87 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.387 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.362 |
