NPs Basic Information
|
Name |
Cyclohexane, (1-methylethylidene)-
|
| Molecular Formula | C9H16 | |
| IUPAC Name* |
propan-2-ylidenecyclohexane
|
|
| SMILES |
CC(=C1CCCCC1)C
|
|
| InChI |
InChI=1S/C9H16/c1-8(2)9-6-4-3-5-7-9/h3-7H2,1-2H3
|
|
| InChIKey |
CUYJYVAWBJXBIC-UHFFFAOYSA-N
|
|
| Synonyms |
Cyclohexane, (1-methylethylidene)-; Cyclohexane, isopropylidene-; Isopropylidenecyclohexane; 5749-72-4; (1-Methylethylidene)cyclohexane; DTXSID40206100; (1-Methylethylidene)cyclohexane #
|
|
| CAS | 5749-72-4 | |
| PubChem CID | 138578 | |
| 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: | 124.22 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 9 | QED Weighted: | 0.427 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.383 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.955 |
| 30% Bioavailability (F30%): | 0.311 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.705 | Plasma Protein Binding (PPB): | 97.07% |
| Volume Distribution (VD): | 5.097 | Fu: | 2.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.951 | CYP1A2-substrate: | 0.552 |
| CYP2C19-inhibitor: | 0.39 | CYP2C19-substrate: | 0.521 |
| CYP2C9-inhibitor: | 0.412 | CYP2C9-substrate: | 0.901 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.12 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.174 |
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ADMET: Excretion
| Clearance (CL): | 11.055 | Half-life (T1/2): | 0.367 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.12 |
| Drug-inuced Liver Injury (DILI): | 0.073 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.468 | Carcinogencity: | 0.35 |
| Eye Corrosion: | 0.794 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.177 |
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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 | ||
| ENC001712 |  |
0.381 | D0X1EZ |  |
0.275 | ||
| ENC000395 |  |
0.368 | D03DVJ |  |
0.244 | ||
| ENC001813 |  |
0.269 | D03WAJ |  |
0.210 | ||
| ENC000518 |  |
0.267 | D0CK3G |  |
0.208 | ||
| ENC000251 |  |
0.265 | D0J0ZS |  |
0.208 | ||
| ENC000492 |  |
0.262 | D0X0WU |  |
0.206 | ||
| ENC001341 |  |
0.256 | D07GRH |  |
0.196 | ||
| ENC001165 |  |
0.256 | D0E6YQ |  |
0.190 | ||
| ENC001082 |  |
0.256 | D0D0GV |  |
0.185 | ||
| ENC000450 |  |
0.250 | D00ETS |  |
0.183 | ||