NPs Basic Information
|
Name |
3-Methyl-1-(prop-1-en-2-yl)cyclohex-1-ene
|
| Molecular Formula | C10H16 | |
| IUPAC Name* |
3-methyl-1-prop-1-en-2-ylcyclohexene
|
|
| SMILES |
CC1CCCC(=C1)C(=C)C
|
|
| InChI |
InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h7,9H,1,4-6H2,2-3H3
|
|
| InChIKey |
UCHKLBIBXHPXJL-UHFFFAOYSA-N
|
|
| Synonyms |
82395-77-5; 3-Methyl-1-(prop-1-en-2-yl)cyclohex-1-ene; trans-m-Mentha-2,8-diene; DTXSID20615953; 3-methyl-1-(1-methylethenyl) cyclohexene
|
|
| CAS | 82395-77-5 | |
| PubChem CID | 21572726 | |
| 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: | 136.23 | ALogp: | 3.7 |
| 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: | 0.509 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.405 | MDCK Permeability: | 0.00001060 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.629 | Plasma Protein Binding (PPB): | 86.30% |
| Volume Distribution (VD): | 1.85 | Fu: | 22.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.913 | CYP1A2-substrate: | 0.884 |
| CYP2C19-inhibitor: | 0.447 | CYP2C19-substrate: | 0.6 |
| CYP2C9-inhibitor: | 0.415 | CYP2C9-substrate: | 0.372 |
| CYP2D6-inhibitor: | 0.263 | CYP2D6-substrate: | 0.466 |
| CYP3A4-inhibitor: | 0.099 | CYP3A4-substrate: | 0.331 |
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ADMET: Excretion
| Clearance (CL): | 11.298 | Half-life (T1/2): | 0.528 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.779 |
| Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.419 |
| Skin Sensitization: | 0.965 | Carcinogencity: | 0.511 |
| Eye Corrosion: | 0.964 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.472 |
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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 | ||
| ENC001815 |  |
0.447 | D0O1UZ |  |
0.184 | ||
| ENC002138 |  |
0.360 | D03KEK |  |
0.182 | ||
| ENC001066 |  |
0.350 | D0Z8SF |  |
0.174 | ||
| ENC000555 |  |
0.350 | D05QIM |  |
0.170 | ||
| ENC000963 |  |
0.350 | D0H1QY |  |
0.167 | ||
| ENC001437 |  |
0.333 | D0DZ3X |  |
0.167 | ||
| ENC001829 |  |
0.333 | D0WO8W |  |
0.167 | ||
| ENC002276 |  |
0.319 | D04CSZ |  |
0.167 | ||
| ENC000832 |  |
0.317 | D01JMC |  |
0.164 | ||
| ENC002219 |  |
0.317 | D0S2JI |  |
0.162 | ||