NPs Basic Information
|
Name |
2-Methyl-3-isopropenylcyclohexanol
|
| Molecular Formula | C10H18O | |
| IUPAC Name* |
2-methyl-3-prop-1-en-2-ylcyclohexan-1-ol
|
|
| SMILES |
CC1C(CCCC1O)C(=C)C
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|
| InChI |
InChI=1S/C10H18O/c1-7(2)9-5-4-6-10(11)8(9)3/h8-11H,1,4-6H2,2-3H3
|
|
| InChIKey |
SUUUWNRRRLQUSP-UHFFFAOYSA-N
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|
| Synonyms |
SCHEMBL12166658; 2-Methyl-3-isopropenylcyclohexanol; 3-Isopropenyl-2-methylcyclohexanol #; Cyclohexanol, 2-methyl-3-(1-methylethenyl)-, (1.alpha.,2.alpha.,3.alpha.)-
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|
| CAS | NA | |
| PubChem CID | 557883 | |
| 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: | 154.25 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.575 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.323 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.97 | Plasma Protein Binding (PPB): | 48.71% |
| Volume Distribution (VD): | 1.206 | Fu: | 40.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.153 | CYP1A2-substrate: | 0.812 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.851 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.695 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.857 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.348 |
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ADMET: Excretion
| Clearance (CL): | 13.397 | Half-life (T1/2): | 0.289 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.219 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.067 | Maximum Recommended Daily Dose: | 0.076 |
| Skin Sensitization: | 0.115 | Carcinogencity: | 0.275 |
| Eye Corrosion: | 0.099 | Eye Irritation: | 0.798 |
| Respiratory Toxicity: | 0.687 |
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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 | ||
| ENC001888 |  |
0.568 | D04CSZ |  |
0.318 | ||
| ENC000411 |  |
0.487 | D04SFH |  |
0.198 | ||
| ENC000567 |  |
0.349 | D0N6FH |  |
0.197 | ||
| ENC002040 |  |
0.327 | D0O1UZ |  |
0.195 | ||
| ENC001526 |  |
0.321 | D04URO |  |
0.190 | ||
| ENC001816 |  |
0.318 | D0R7WU |  |
0.189 | ||
| ENC000950 |  |
0.318 | D0DZ3X |  |
0.186 | ||
| ENC004555 |  |
0.305 | D05HXX |  |
0.180 | ||
| ENC002403 |  |
0.302 | D00VZZ |  |
0.177 | ||
| ENC002124 |  |
0.298 | D0B4RU |  |
0.177 | ||