NPs Basic Information
|
Name |
(1-Methylnonyl)cyclohexane
|
| Molecular Formula | C16H32 | |
| IUPAC Name* |
decan-2-ylcyclohexane
|
|
| SMILES |
CCCCCCCCC(C)C1CCCCC1
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|
| InChI |
InChI=1S/C16H32/c1-3-4-5-6-7-9-12-15(2)16-13-10-8-11-14-16/h15-16H,3-14H2,1-2H3
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|
| InChIKey |
XMDXQLIFVIVRKI-UHFFFAOYSA-N
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|
| Synonyms |
decan-2-ylcyclohexane; Decane, 2-cyclohexyl-; (1-Methylnonyl)cyclohexane; DECANE2-CYCLOHEXYL-,2-CYCLOH; 13151-73-0; 2-Cyclohexyldecane; Cyclohexane, 1-methylnonyl; (1-Methylnonyl)cyclohexane #
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|
| CAS | NA | |
| PubChem CID | 524432 | |
| 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: | 224.42 | ALogp: | 8.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.442 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.679 | MDCK Permeability: | 0.00000994 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.3 |
| 30% Bioavailability (F30%): | 0.988 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.142 | Plasma Protein Binding (PPB): | 98.17% |
| Volume Distribution (VD): | 3.449 | Fu: | 1.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.228 | CYP1A2-substrate: | 0.267 |
| CYP2C19-inhibitor: | 0.351 | CYP2C19-substrate: | 0.178 |
| CYP2C9-inhibitor: | 0.169 | CYP2C9-substrate: | 0.857 |
| CYP2D6-inhibitor: | 0.329 | CYP2D6-substrate: | 0.083 |
| CYP3A4-inhibitor: | 0.373 | CYP3A4-substrate: | 0.139 |
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ADMET: Excretion
| Clearance (CL): | 5.517 | Half-life (T1/2): | 0.047 |
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ADMET: Toxicity
| hERG Blockers: | 0.163 | Human Hepatotoxicity (H-HT): | 0.039 |
| Drug-inuced Liver Injury (DILI): | 0.647 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.942 | Carcinogencity: | 0.037 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.245 |
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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 | ||
| ENC001039 |  |
0.605 | D03DVJ |  |
0.328 | ||
| ENC000545 |  |
0.506 | D0XN8C |  |
0.313 | ||
| ENC000558 |  |
0.463 | D03ZJE |  |
0.296 | ||
| ENC001162 |  |
0.455 | D05ATI |  |
0.274 | ||
| ENC000490 |  |
0.439 | D0I4DQ |  |
0.264 | ||
| ENC001155 |  |
0.439 | D02AXG |  |
0.261 | ||
| ENC002416 |  |
0.439 | D0G2KD |  |
0.256 | ||
| ENC001237 |  |
0.439 | D0IX1A |  |
0.250 | ||
| ENC001390 |  |
0.438 | D0Z5SM |  |
0.250 | ||
| ENC000797 |  |
0.434 | D0OK5I |  |
0.247 | ||