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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 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.831 | Plasma Protein Binding (PPB): | 80.13% |
Volume Distribution (VD): | 2.977 | Fu: | 19.54% |
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 |
Clearance (CL): | 7.267 | Half-life (T1/2): | 0.345 |
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 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000028 | 0.471 | D06OMW | 0.320 | ||||
ENC000179 | 0.471 | D0M2MC | 0.320 | ||||
ENC000408 | 0.432 | D0T6SU | 0.308 | ||||
ENC000407 | 0.432 | D0H0HJ | 0.302 | ||||
ENC000365 | 0.410 | D0T3NY | 0.302 | ||||
ENC004793 | 0.409 | D06DLI | 0.300 | ||||
ENC001031 | 0.405 | D05AFX | 0.292 | ||||
ENC001319 | 0.378 | D06BYV | 0.288 | ||||
ENC000064 | 0.371 | D06LYG | 0.286 | ||||
ENC000167 | 0.364 | D05IHU | 0.281 |