NPs Basic Information
|
Name |
Methyl 11-(3-pentyl-2-oxiranyl)undecanoate, cis-
|
| Molecular Formula | C19H36O3 | |
| IUPAC Name* |
methyl 11-[(2R,3S)-3-pentyloxiran-2-yl]undecanoate
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|
| SMILES |
CCCCC[C@H]1[C@H](O1)CCCCCCCCCCC(=O)OC
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|
| InChI |
InChI=1S/C19H36O3/c1-3-4-11-14-17-18(22-17)15-12-9-7-5-6-8-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18+/m0/s1
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|
| InChIKey |
CJIHQKTUUVMNSU-ZWKOTPCHSA-N
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|
| Synonyms |
Methyl 11-(3-pentyl-2-oxiranyl)undecanoate, cis-; Oxiraneundecanoic acid, 3-pentyl-, methyl ester, cis-; 3alpha-Pentyl-2alpha-oxiraneundecanoic acid methyl ester
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|
| CAS | NA | |
| PubChem CID | 91692407 | |
| 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: | 312.5 | ALogp: | 6.5 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 38.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.223 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.766 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.646 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.154 | Plasma Protein Binding (PPB): | 97.04% |
| Volume Distribution (VD): | 1.249 | Fu: | 1.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.299 | CYP1A2-substrate: | 0.471 |
| CYP2C19-inhibitor: | 0.386 | CYP2C19-substrate: | 0.246 |
| CYP2C9-inhibitor: | 0.246 | CYP2C9-substrate: | 0.86 |
| CYP2D6-inhibitor: | 0.121 | CYP2D6-substrate: | 0.082 |
| CYP3A4-inhibitor: | 0.455 | CYP3A4-substrate: | 0.091 |
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ADMET: Excretion
| Clearance (CL): | 5.364 | Half-life (T1/2): | 0.232 |
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ADMET: Toxicity
| hERG Blockers: | 0.349 | Human Hepatotoxicity (H-HT): | 0.153 |
| Drug-inuced Liver Injury (DILI): | 0.64 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.962 | Carcinogencity: | 0.122 |
| Eye Corrosion: | 0.721 | Eye Irritation: | 0.903 |
| Respiratory Toxicity: | 0.944 |
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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 | ||
| ENC001227 |  |
0.750 | D07ILQ |  |
0.482 | ||
| ENC000604 |  |
0.708 | D0O1PH |  |
0.449 | ||
| ENC000560 |  |
0.701 | D0Z5SM |  |
0.444 | ||
| ENC000271 |  |
0.696 | D0XN8C |  |
0.435 | ||
| ENC000495 |  |
0.688 | D05ATI |  |
0.429 | ||
| ENC000260 |  |
0.667 | D0T9TJ |  |
0.400 | ||
| ENC000496 |  |
0.667 | D09ANG |  |
0.384 | ||
| ENC001540 |  |
0.640 | D00FGR |  |
0.380 | ||
| ENC000280 |  |
0.640 | D00MLW |  |
0.374 | ||
| ENC001680 |  |
0.640 | D00AOJ |  |
0.368 | ||