NPs Basic Information
|
Name |
2-Methyl-7-nonadecene
|
| Molecular Formula | C20H40 | |
| IUPAC Name* |
(E)-2-methylnonadec-7-ene
|
|
| SMILES |
CCCCCCCCCCC/C=C/CCCCC(C)C
|
|
| InChI |
InChI=1S/C20H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h14-15,20H,4-13,16-19H2,1-3H3/b15-14+
|
|
| InChIKey |
LUOJUGZOMAUSFM-CCEZHUSRSA-N
|
|
| Synonyms |
2-Methyl-7-nonadecene; (7E)-2-Methyl-7-nonadecene #
|
|
| CAS | NA | |
| PubChem CID | 5363330 | |
| 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: | 280.5 | ALogp: | 9.8 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 20 | QED Weighted: | 0.208 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.851 | MDCK Permeability: | 0.00000819 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.108 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.06 | Plasma Protein Binding (PPB): | 99.92% |
| Volume Distribution (VD): | 5.114 | Fu: | 1.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.132 | CYP1A2-substrate: | 0.177 |
| CYP2C19-inhibitor: | 0.326 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.117 | CYP2C9-substrate: | 0.98 |
| CYP2D6-inhibitor: | 0.281 | CYP2D6-substrate: | 0.045 |
| CYP3A4-inhibitor: | 0.238 | CYP3A4-substrate: | 0.049 |
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ADMET: Excretion
| Clearance (CL): | 3.211 | Half-life (T1/2): | 0.124 |
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ADMET: Toxicity
| hERG Blockers: | 0.192 | Human Hepatotoxicity (H-HT): | 0.014 |
| Drug-inuced Liver Injury (DILI): | 0.089 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.074 |
| Skin Sensitization: | 0.957 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.93 |
| Respiratory Toxicity: | 0.113 |
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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 | ||
| ENC001691 |  |
0.758 | D0O1PH |  |
0.618 | ||
| ENC001681 |  |
0.750 | D0O1TC |  |
0.446 | ||
| ENC001706 |  |
0.716 | D0Z5SM |  |
0.442 | ||
| ENC000489 |  |
0.714 | D0OR6A |  |
0.438 | ||
| ENC001646 |  |
0.701 | D07ILQ |  |
0.427 | ||
| ENC001602 |  |
0.701 | D05ATI |  |
0.425 | ||
| ENC001699 |  |
0.701 | D0T9TJ |  |
0.396 | ||
| ENC001592 |  |
0.701 | D00AOJ |  |
0.393 | ||
| ENC001591 |  |
0.701 | D00FGR |  |
0.389 | ||
| ENC001555 |  |
0.701 | D0UE9X |  |
0.373 | ||