NPs Basic Information
|
Name |
Methyl 14-methylpentadecanoate
|
| Molecular Formula | C17H34O2 | |
| IUPAC Name* |
methyl 14-methylpentadecanoate
|
|
| SMILES |
CC(C)CCCCCCCCCCCCC(=O)OC
|
|
| InChI |
InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3
|
|
| InChIKey |
WAKCWJNDXBPEBP-UHFFFAOYSA-N
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|
| Synonyms |
Methyl 14-methylpentadecanoate; 5129-60-2; Pentadecanoic acid, 14-methyl-, methyl ester; 14-Methylpentadecanoic acid methyl ester; METHYL14-METHYLPENTADECANOATE; Methyl isohexadecanoate; SCHEMBL2259435; DTXSID80199289; Methyl 14-methylpentadecanoate #; CHEBI:157641; ZINC4557092; FT-0751973; B960C1EE-F6EB-4C1B-A297-24FE1DAB2747; Q63395534
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|
| CAS | 5129-60-2 | |
| PubChem CID | 21205 | |
| 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: | 270.5 | ALogp: | 7.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.317 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.656 | MDCK Permeability: | 0.00001540 |
| Pgp-inhibitor: | 0.084 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.963 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.362 | Plasma Protein Binding (PPB): | 97.14% |
| Volume Distribution (VD): | 1.571 | Fu: | 1.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.467 | CYP1A2-substrate: | 0.207 |
| CYP2C19-inhibitor: | 0.508 | CYP2C19-substrate: | 0.227 |
| CYP2C9-inhibitor: | 0.362 | CYP2C9-substrate: | 0.964 |
| CYP2D6-inhibitor: | 0.043 | CYP2D6-substrate: | 0.038 |
| CYP3A4-inhibitor: | 0.356 | CYP3A4-substrate: | 0.095 |
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ADMET: Excretion
| Clearance (CL): | 5.61 | Half-life (T1/2): | 0.262 |
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ADMET: Toxicity
| hERG Blockers: | 0.12 | Human Hepatotoxicity (H-HT): | 0.034 |
| Drug-inuced Liver Injury (DILI): | 0.37 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.951 | Carcinogencity: | 0.068 |
| Eye Corrosion: | 0.943 | Eye Irritation: | 0.965 |
| Respiratory Toxicity: | 0.88 |
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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 | ||
| ENC001160 |  |
0.946 | D07ILQ |  |
0.468 | ||
| ENC001519 |  |
0.943 | D0Z5SM |  |
0.446 | ||
| ENC000848 |  |
0.898 | D0P1RL |  |
0.442 | ||
| ENC001142 |  |
0.817 | D05ATI |  |
0.429 | ||
| ENC001181 |  |
0.815 | D0G2KD |  |
0.402 | ||
| ENC001274 |  |
0.774 | D0O1PH |  |
0.400 | ||
| ENC000604 |  |
0.772 | D0T9TJ |  |
0.385 | ||
| ENC000549 |  |
0.746 | D00FGR |  |
0.376 | ||
| ENC000560 |  |
0.733 | D05QNO |  |
0.365 | ||
| ENC000916 |  |
0.724 | D00MLW |  |
0.356 | ||