NPs Basic Information
|
Name |
Norlichexanthone
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| Molecular Formula | C14H10O5 | |
| IUPAC Name* |
1,3,6-trihydroxy-8-methylxanthen-9-one
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|
| SMILES |
CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O
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|
| InChI |
InChI=1S/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3
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|
| InChIKey |
AQZHBCDRWFMXIN-UHFFFAOYSA-N
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| Synonyms |
Norlichexanthone; 20716-98-7; 1,3,6-Trihydroxy-8-methyl-9H-xanthen-9-one; 9H-xanthen-9-one, 1,3,6-trihydroxy-8-methyl-; 1,3,6-trihydroxy-8-methylxanthen-9-one; CHEMBL466154; CHEBI:7632; 1,3,6-trihydroxy-8-methyl-xanthen-9-one; 3,6,8-Trihydroxy-1-methylxanthone; Fusarindin; AC1NQYTV; Fusarindin; Xanthen-9-one, 1,3,6-trihydroxy-8-methyl-; ACon0_000599; ACon1_001113; DTXSID20174777; GLXC-17037; 1,3,6-trihydroxy-8-methylxanthone; ZINC5765089; BDBM50350423; AKOS000365318; BS-1325; NCGC00169665-01; 1,3,6-Trihydroxy-8-methyl-9H-xanthen-9-one #; BRD-K97951054-001-01-6; Q27107546; NCGC00169665-03!1,3,6-trihydroxy-8-methylxanthen-9-one
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|
| CAS | 20716-98-7 | |
| PubChem CID | 5281657 | |
| ChEMBL ID | CHEMBL466154 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 258.23 | ALogp: | 2.8 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.539 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.974 | MDCK Permeability: | 0.00000683 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.868 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.61 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 94.01% |
| Volume Distribution (VD): | 0.776 | Fu: | 8.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.983 | CYP1A2-substrate: | 0.814 |
| CYP2C19-inhibitor: | 0.198 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.614 | CYP2C9-substrate: | 0.94 |
| CYP2D6-inhibitor: | 0.774 | CYP2D6-substrate: | 0.654 |
| CYP3A4-inhibitor: | 0.475 | CYP3A4-substrate: | 0.094 |
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ADMET: Excretion
| Clearance (CL): | 6.9 | Half-life (T1/2): | 0.877 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.063 |
| Drug-inuced Liver Injury (DILI): | 0.893 | AMES Toxicity: | 0.421 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.925 |
| Skin Sensitization: | 0.919 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.345 | Eye Irritation: | 0.971 |
| Respiratory Toxicity: | 0.3 |
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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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