NPs Basic Information
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Name |
1-Ethyl-2-methylbenzene
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| Molecular Formula | C9H12 | |
| IUPAC Name* |
1-ethyl-2-methylbenzene
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| SMILES |
CCC1=CC=CC=C1C
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| InChI |
InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
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| InChIKey |
HYFLWBNQFMXCPA-UHFFFAOYSA-N
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| Synonyms |
1-Ethyl-2-methylbenzene; 2-Ethyltoluene; 611-14-3; O-ETHYLTOLUENE; o-Methylethylbenzene; 1-Methyl-2-ethylbenzene; Toluene, o-ethyl-; Benzene, 1-ethyl-2-methyl-; ortho-Ethyltoluene; 1,2-methylethylbenzene; Ethyltoluene; o-Ethyl methyl benzene; o-Ethylmethylbenzene; 25550-14-5; 2-Methylethylbenzene; NSC 405731; 2-Methyl-1-ethylbenzene; CHEMBL364233; DBX00873SV; CHEBI:34276; NSC-405731; o-Ethyl methylbenzene; Ethyltoluene, o-; 2-ethyl-1-methylbenzene; EINECS 210-255-1; BRN 1851237; UNII-DBX00873SV; AI3-28773; 2-ethylmethylbenzene; Toluene, 2-ethyl-; 2-Ethyltoluene, 99%; DSSTox_CID_29477; DSSTox_GSID_50403; 4-05-00-00999 (Beilstein Handbook Reference); BIDD:ER0573; WLN: 2R B1; DTXSID2050403; ACT08587; ZINC1598717; Tox21_303797; BDBM50167949; MFCD00009257; NSC405731; AKOS015842902; AC-6953; CS-W009542; DS-2369; NCGC00356979-01; CAS-611-14-3; 2-Ethyltoluene 100 microg/mL in Methanol; DB-024735; A8492; AM20040851; E0184; FT-0603747; J-504600; Q27115961; 2-Ethyltoluene, certified reference material, TraceCERT(R)
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| CAS | 611-14-3 | |
| PubChem CID | 11903 | |
| ChEMBL ID | CHEMBL364233 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 120.19 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 9 | QED Weighted: | 0.533 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.254 | MDCK Permeability: | 0.00002470 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.029 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.196 |
| 30% Bioavailability (F30%): | 0.471 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.854 | Plasma Protein Binding (PPB): | 93.52% |
| Volume Distribution (VD): | 2.595 | Fu: | 6.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.963 | CYP1A2-substrate: | 0.931 |
| CYP2C19-inhibitor: | 0.749 | CYP2C19-substrate: | 0.704 |
| CYP2C9-inhibitor: | 0.296 | CYP2C9-substrate: | 0.465 |
| CYP2D6-inhibitor: | 0.303 | CYP2D6-substrate: | 0.853 |
| CYP3A4-inhibitor: | 0.093 | CYP3A4-substrate: | 0.399 |
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ADMET: Excretion
| Clearance (CL): | 9.924 | Half-life (T1/2): | 0.556 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.033 |
| Drug-inuced Liver Injury (DILI): | 0.068 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.048 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.319 | Carcinogencity: | 0.481 |
| Eye Corrosion: | 0.981 | Eye Irritation: | 0.996 |
| Respiratory Toxicity: | 0.049 |
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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:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000305 |  |
0.606 | D02YYF |  |
0.429 | ||
| ENC000179 |  |
0.567 | D0T3NY |  |
0.404 | ||
| ENC000028 |  |
0.516 | D06LYG |  |
0.380 | ||
| ENC000365 |  |
0.486 | D0U0RZ |  |
0.341 | ||
| ENC000498 |  |
0.486 | D05OIS |  |
0.333 | ||
| ENC000408 |  |
0.471 | D0P6UB |  |
0.333 | ||
| ENC000203 |  |
0.455 | D0T3LF |  |
0.325 | ||
| ENC000917 |  |
0.432 | D05BMG |  |
0.325 | ||
| ENC000413 |  |
0.429 | D0G1OZ |  |
0.318 | ||
| ENC001315 |  |
0.410 | D0X0RI |  |
0.304 | ||