NPs Basic Information
|
Name |
O-Cymene
|
| Molecular Formula | C10H14 | |
| IUPAC Name* |
1-methyl-2-propan-2-ylbenzene
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|
| SMILES |
CC1=CC=CC=C1C(C)C
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|
| InChI |
InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
|
|
| InChIKey |
WWRCMNKATXZARA-UHFFFAOYSA-N
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|
| Synonyms |
O-CYMENE; 2-Isopropyltoluene; 527-84-4; 1-Isopropyl-2-methylbenzene; o-Cymol; o-Isopropyltoluene; 1-Methyl-2-isopropylbenzene; CYMENE, ORTHO; 1-methyl-2-propan-2-ylbenzene; 1-Methyl-2-(1-methylethyl)benzene; 1-Methyl-2-isopropylbenzol; Benzene, 1-methyl-2-(1-methylethyl)-; ortho-cymene; Benzene, methyl(1-methylethyl)-; 1-methyl,2-n-isopropylbenzene; 1-(1-methylethyl)-2-methylbenzene; 1-Methyl-2-(1-methylethyl)-benzene; NSC-73976; 2T13HF3266; 25155-15-1; 2-Isopropyltoluene 100 microg/mL in Acetonitrile; HSDB 3427; EINECS 208-426-0; NSC 73976; BRN 1850838; isopropyl toluene; UNII-2T13HF3266; 1-methyl-2-(propan-2-yl)benzene; o-Cymene, 98%; 2-Methylisopropylbenzene; O-CYMENE [MI]; O-Mentha-1,3,5-triene; 4-05-00-01057 (Beilstein Handbook Reference); DTXSID1052165; CHEBI:89263; 2-METHYL-1-ISOPROPYLBENZENE; NSC73976; ZINC1699439; MFCD00008888; AKOS015840505; UN 2046; BS-52939; 1-Methyl-2-(1-methylethyl)benzene, 9CI; o-Cymene [UN2046] [Flammable liquid]; CS-0368263; FT-0704089; T71005; Q27161449
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|
| CAS | 527-84-4 | |
| PubChem CID | 10703 | |
| ChEMBL ID | NA |
*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: | 134.22 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.546 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.307 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.297 |
| 30% Bioavailability (F30%): | 0.959 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.72 | Plasma Protein Binding (PPB): | 94.93% |
| Volume Distribution (VD): | 2.566 | Fu: | 5.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.931 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.69 | CYP2C19-substrate: | 0.904 |
| CYP2C9-inhibitor: | 0.406 | CYP2C9-substrate: | 0.492 |
| CYP2D6-inhibitor: | 0.422 | CYP2D6-substrate: | 0.795 |
| CYP3A4-inhibitor: | 0.117 | CYP3A4-substrate: | 0.488 |
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ADMET: Excretion
| Clearance (CL): | 6.759 | Half-life (T1/2): | 0.356 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.03 |
| Drug-inuced Liver Injury (DILI): | 0.172 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.082 | Maximum Recommended Daily Dose: | 0.05 |
| Skin Sensitization: | 0.132 | Carcinogencity: | 0.456 |
| Eye Corrosion: | 0.959 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.035 |
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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 | ||
| ENC000746 |  |
0.553 | D06GIP |  |
0.436 | ||
| ENC000179 |  |
0.531 | D0A3HB |  |
0.419 | ||
| ENC000407 |  |
0.486 | D06LYG |  |
0.392 | ||
| ENC000191 |  |
0.486 | D0U3DU |  |
0.380 | ||
| ENC000028 |  |
0.485 | D06IXT |  |
0.377 | ||
| ENC000368 |  |
0.459 | D0T3NY |  |
0.360 | ||
| ENC000408 |  |
0.444 | D0D9FV |  |
0.355 | ||
| ENC001315 |  |
0.425 | D0P6UB |  |
0.349 | ||
| ENC000199 |  |
0.421 | D0X0RI |  |
0.348 | ||
| ENC000917 |  |
0.410 | D05BMG |  |
0.341 | ||