NPs Basic Information
|
Name |
4-(Prop-2-enoyloxy)pentadecane
|
| Molecular Formula | C18H34O2 | |
| IUPAC Name* |
pentadecan-4-yl prop-2-enoate
|
|
| SMILES |
CCCCCCCCCCCC(CCC)OC(=O)C=C
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|
| InChI |
InChI=1S/C18H34O2/c1-4-7-8-9-10-11-12-13-14-16-17(15-5-2)20-18(19)6-3/h6,17H,3-5,7-16H2,1-2H3
|
|
| InChIKey |
HTFWFBJEOYWOHE-UHFFFAOYSA-N
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|
| Synonyms |
4-(Prop-2-enoyloxy)pentadecane; 1-Propyldodecyl acrylate #; 4-(prop-2-enoyloxy) pentadecane; DTXSID901016972; 2-Propenoic acid, 1-propyldodecyl ester; 959253-73-7
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|
| CAS | 959253-73-7 | |
| PubChem CID | 543287 | |
| 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: | 282.5 | ALogp: | 7.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 20 | QED Weighted: | 0.224 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.646 | MDCK Permeability: | 0.00002370 |
| Pgp-inhibitor: | 0.065 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.93 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.166 | Plasma Protein Binding (PPB): | 98.33% |
| Volume Distribution (VD): | 1.501 | Fu: | 1.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.227 | CYP1A2-substrate: | 0.21 |
| CYP2C19-inhibitor: | 0.42 | CYP2C19-substrate: | 0.123 |
| CYP2C9-inhibitor: | 0.232 | CYP2C9-substrate: | 0.967 |
| CYP2D6-inhibitor: | 0.249 | CYP2D6-substrate: | 0.097 |
| CYP3A4-inhibitor: | 0.53 | CYP3A4-substrate: | 0.11 |
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ADMET: Excretion
| Clearance (CL): | 4.476 | Half-life (T1/2): | 0.152 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.089 |
| Drug-inuced Liver Injury (DILI): | 0.144 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.299 |
| Skin Sensitization: | 0.961 | Carcinogencity: | 0.098 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.741 |
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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 | ||
| ENC000517 |  |
0.629 | D05ATI |  |
0.451 | ||
| ENC001369 |  |
0.608 | D0Z5SM |  |
0.429 | ||
| ENC000968 |  |
0.600 | D07ILQ |  |
0.415 | ||
| ENC001340 |  |
0.585 | D0T9TJ |  |
0.413 | ||
| ENC001780 |  |
0.561 | D0O1PH |  |
0.402 | ||
| ENC000972 |  |
0.559 | D00MLW |  |
0.373 | ||
| ENC000272 |  |
0.552 | D0Z5BC |  |
0.353 | ||
| ENC000421 |  |
0.550 | D0P1RL |  |
0.351 | ||
| ENC000422 |  |
0.548 | D00FGR |  |
0.351 | ||
| ENC001313 |  |
0.536 | D0XN8C |  |
0.337 | ||