NPs Basic Information
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Name |
2-(2-Methylphenyl)oxirane
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| Molecular Formula | C9H10O | |
| IUPAC Name* |
2-(2-methylphenyl)oxirane
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| SMILES |
CC1=CC=CC=C1C2CO2
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| InChI |
InChI=1S/C9H10O/c1-7-4-2-3-5-8(7)9-6-10-9/h2-5,9H,6H2,1H3
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| InChIKey |
AUFMIJGTPFQWAN-UHFFFAOYSA-N
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| Synonyms |
2-(2-Methylphenyl)oxirane; 2783-26-8; 2-Tolyloxirane; 2-MPO; o-methylstyrene oxide; 2-methyl styrene oxide; Oxirane, (2-methylphenyl)-; SCHEMBL168917; 2-(2-Methylphenyl)oxirane #; DTXSID90950505; CAA78326; AKOS000149763; EN300-88846; Z278165272
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| CAS | 2783-26-8 | |
| PubChem CID | 151042 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 134.17 | ALogp: | 1.7 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 12.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 10 | QED Weighted: | 0.538 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.341 | MDCK Permeability: | 0.00003860 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.05 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.028 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.831 | Plasma Protein Binding (PPB): | 80.13% |
| Volume Distribution (VD): | 2.977 | Fu: | 19.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.352 | CYP1A2-substrate: | 0.927 |
| CYP2C19-inhibitor: | 0.245 | CYP2C19-substrate: | 0.896 |
| CYP2C9-inhibitor: | 0.055 | CYP2C9-substrate: | 0.331 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.862 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.513 |
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ADMET: Excretion
| Clearance (CL): | 7.267 | Half-life (T1/2): | 0.345 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.13 |
| Drug-inuced Liver Injury (DILI): | 0.044 | AMES Toxicity: | 0.956 |
| Rat Oral Acute Toxicity: | 0.075 | Maximum Recommended Daily Dose: | 0.129 |
| Skin Sensitization: | 0.842 | Carcinogencity: | 0.801 |
| Eye Corrosion: | 0.921 | Eye Irritation: | 0.995 |
| Respiratory Toxicity: | 0.194 |
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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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