NPs Basic Information
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Name |
2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-3,5,6-trimethyl-
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| Molecular Formula | C9H10O3 | |
| IUPAC Name* |
4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione
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|
| SMILES |
CC1=C(C(=O)C(=O)C(=C1O)C)C
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| InChI |
InChI=1S/C9H10O3/c1-4-5(2)8(11)9(12)6(3)7(4)10/h10H,1-3H3
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| InChIKey |
WNWMTNXEYZAXOB-UHFFFAOYSA-N
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| Synonyms |
SCHEMBL7287351; DTXSID201016321; 2913-43-1; 2-Hydroxy-3,5,6-trimethyl-1,4-quinone; 2,3,5-Trimethyl-6-hydroxy-1,4-benzoquinone; 2-Hydroxy-3,5,6-trimethylbenzo-1,4-quinone #; methyl-6-hydroxy-3,5-dimethyl-1,4-benzoquinone; 2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-3,5,6-trimethyl-
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|
| CAS | 2913-43-1 | |
| PubChem CID | 597139 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 166.17 | ALogp: | 0.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.441 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.134 | MDCK Permeability: | 0.00000799 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.979 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.04 | Plasma Protein Binding (PPB): | 92.79% |
| Volume Distribution (VD): | 0.83 | Fu: | 8.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.702 | CYP1A2-substrate: | 0.405 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.096 |
| CYP2C9-inhibitor: | 0.078 | CYP2C9-substrate: | 0.396 |
| CYP2D6-inhibitor: | 0.043 | CYP2D6-substrate: | 0.204 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.109 |
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ADMET: Excretion
| Clearance (CL): | 12.176 | Half-life (T1/2): | 0.924 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.088 |
| Drug-inuced Liver Injury (DILI): | 0.588 | AMES Toxicity: | 0.321 |
| Rat Oral Acute Toxicity: | 0.181 | Maximum Recommended Daily Dose: | 0.24 |
| Skin Sensitization: | 0.92 | Carcinogencity: | 0.39 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.9 |
| Respiratory Toxicity: | 0.593 |
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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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