NPs Basic Information
|
Name |
8-Methyl-1-decene
|
| Molecular Formula | C11H22 | |
| IUPAC Name* |
8-methyldec-1-ene
|
|
| SMILES |
CCC(C)CCCCCC=C
|
|
| InChI |
InChI=1S/C11H22/c1-4-6-7-8-9-10-11(3)5-2/h4,11H,1,5-10H2,2-3H3
|
|
| InChIKey |
RFSMYVSHKACWAB-UHFFFAOYSA-N
|
|
| Synonyms |
8-methyldec-1-ene; 8-Methyl-1-decene; 1-Decene, 8-methyl-; 61142-79-8; 8-Methyl-1-decene #; DTXSID80334799; EN300-1693493
|
|
| CAS | 61142-79-8 | |
| PubChem CID | 521957 | |
| 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: | 154.29 | ALogp: | 5.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.366 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.381 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.091 |
| 30% Bioavailability (F30%): | 0.531 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.971 | Plasma Protein Binding (PPB): | 95.76% |
| Volume Distribution (VD): | 1.105 | Fu: | 4.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.938 | CYP1A2-substrate: | 0.559 |
| CYP2C19-inhibitor: | 0.579 | CYP2C19-substrate: | 0.595 |
| CYP2C9-inhibitor: | 0.535 | CYP2C9-substrate: | 0.868 |
| CYP2D6-inhibitor: | 0.147 | CYP2D6-substrate: | 0.433 |
| CYP3A4-inhibitor: | 0.432 | CYP3A4-substrate: | 0.167 |
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ADMET: Excretion
| Clearance (CL): | 6.855 | Half-life (T1/2): | 0.214 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.013 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.941 | Carcinogencity: | 0.121 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.328 |
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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 | ||
| ENC000554 |  |
0.629 | D0Z5BC |  |
0.375 | ||
| ENC001139 |  |
0.615 | D0N3NO |  |
0.238 | ||
| ENC000797 |  |
0.579 | D0G2KD |  |
0.227 | ||
| ENC000460 |  |
0.526 | D00SJE |  |
0.210 | ||
| ENC000455 |  |
0.488 | D06NSA |  |
0.210 | ||
| ENC001131 |  |
0.477 | D0P1RL |  |
0.202 | ||
| ENC001130 |  |
0.476 | D0W0MF |  |
0.200 | ||
| ENC001596 |  |
0.468 | D0FD0H |  |
0.200 | ||
| ENC000850 |  |
0.468 | D0AY9Q |  |
0.200 | ||
| ENC000519 |  |
0.463 | D0ZI4H |  |
0.198 | ||