NPs Basic Information
|
Name |
Methyl 8-(2-octylcyclopropyl)octanoate
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| Molecular Formula | C20H38O2 | |
| IUPAC Name* |
methyl 8-(2-octylcyclopropyl)octanoate
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|
| SMILES |
CCCCCCCCC1CC1CCCCCCCC(=O)OC
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|
| InChI |
InChI=1S/C20H38O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3
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|
| InChIKey |
WKDUVICSOMXTKJ-UHFFFAOYSA-N
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|
| Synonyms |
Methyl 8-(2-octylcyclopropyl)octanoate; Methyl dihydrosterculate; Cyclopropaneoctanoic acid, 2-octyl-, methyl ester; 10152-62-2; Methyl cis-9,10-methyleneoctadecanoate; SCHEMBL2505317; DTXSID20337562; methyl 9,10-methylene-octadecanoate; Methyl 8-(2-octylcyclopropyl)octanoate #; METHYLCIS-9,10-METHYLENEOCTADECANOATE
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|
| CAS | 10152-62-2 | |
| PubChem CID | 543406 | |
| 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: | 310.5 | ALogp: | 8.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.263 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.781 | MDCK Permeability: | 0.00001590 |
| Pgp-inhibitor: | 0.029 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.799 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.159 | Plasma Protein Binding (PPB): | 97.35% |
| Volume Distribution (VD): | 2.587 | Fu: | 1.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.32 | CYP1A2-substrate: | 0.218 |
| CYP2C19-inhibitor: | 0.372 | CYP2C19-substrate: | 0.144 |
| CYP2C9-inhibitor: | 0.267 | CYP2C9-substrate: | 0.924 |
| CYP2D6-inhibitor: | 0.131 | CYP2D6-substrate: | 0.08 |
| CYP3A4-inhibitor: | 0.703 | CYP3A4-substrate: | 0.119 |
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ADMET: Excretion
| Clearance (CL): | 5.999 | Half-life (T1/2): | 0.202 |
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ADMET: Toxicity
| hERG Blockers: | 0.256 | Human Hepatotoxicity (H-HT): | 0.088 |
| Drug-inuced Liver Injury (DILI): | 0.666 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.962 | Carcinogencity: | 0.048 |
| Eye Corrosion: | 0.916 | Eye Irritation: | 0.943 |
| Respiratory Toxicity: | 0.871 |
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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 | ||
| ENC003058 |  |
0.750 | D0XN8C |  |
0.488 | ||
| ENC000604 |  |
0.708 | D07ILQ |  |
0.482 | ||
| ENC000560 |  |
0.701 | D0O1PH |  |
0.449 | ||
| ENC000271 |  |
0.696 | D0Z5SM |  |
0.444 | ||
| ENC000495 |  |
0.688 | D05ATI |  |
0.429 | ||
| ENC000496 |  |
0.667 | D09ANG |  |
0.398 | ||
| ENC000260 |  |
0.667 | D00FGR |  |
0.380 | ||
| ENC001682 |  |
0.640 | D0T9TJ |  |
0.376 | ||
| ENC000280 |  |
0.640 | D00MLW |  |
0.374 | ||
| ENC001657 |  |
0.640 | D00AOJ |  |
0.368 | ||