NPs Basic Information
|
Name |
Methyl 4,8,12-trimethyltridecanoate
|
| Molecular Formula | C17H34O2 | |
| IUPAC Name* |
methyl 4,8,12-trimethyltridecanoate
|
|
| SMILES |
CC(C)CCCC(C)CCCC(C)CCC(=O)OC
|
|
| InChI |
InChI=1S/C17H34O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17(18)19-5/h14-16H,6-13H2,1-5H3
|
|
| InChIKey |
UQMZQVKOCCCWIL-UHFFFAOYSA-N
|
|
| Synonyms |
Methyl 4,8,12-trimethyltridecanoate; 10339-74-9; 4,8,12-Trimethyltridecanoic acid methyl ester; Tridecanoic acid, 4,8,12-trimethyl-, methyl ester; SCHEMBL11949385; DTXSID90339937; methyl 4,8,12-trimethyl tridecanoate
|
|
| CAS | 10339-74-9 | |
| PubChem CID | 560155 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 6.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.464 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.492 | MDCK Permeability: | 0.00002070 |
| Pgp-inhibitor: | 0.841 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.796 |
| 30% Bioavailability (F30%): | 0.853 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.321 | Plasma Protein Binding (PPB): | 97.26% |
| Volume Distribution (VD): | 0.912 | Fu: | 2.43% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.694 | CYP1A2-substrate: | 0.31 |
| CYP2C19-inhibitor: | 0.48 | CYP2C19-substrate: | 0.792 |
| CYP2C9-inhibitor: | 0.77 | CYP2C9-substrate: | 0.934 |
| CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.061 |
| CYP3A4-inhibitor: | 0.321 | CYP3A4-substrate: | 0.163 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.336 | Half-life (T1/2): | 0.233 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.161 |
| Drug-inuced Liver Injury (DILI): | 0.288 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.948 | Carcinogencity: | 0.078 |
| Eye Corrosion: | 0.907 | Eye Irritation: | 0.676 |
| Respiratory Toxicity: | 0.655 |
——————————————————————————————————————————
*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 | ||
| ENC000537 |  |
0.709 | D00FSV |  |
0.406 | ||
| ENC000902 |  |
0.679 | D0ZI4H |  |
0.287 | ||
| ENC000766 |  |
0.672 | D03LGY |  |
0.253 | ||
| ENC000536 |  |
0.655 | D03XTC |  |
0.239 | ||
| ENC000538 |  |
0.639 | D0X4FM |  |
0.235 | ||
| ENC000354 |  |
0.615 | D0G2KD |  |
0.228 | ||
| ENC001722 |  |
0.612 | D09ANG |  |
0.225 | ||
| ENC001412 |  |
0.611 | D0AY9Q |  |
0.224 | ||
| ENC001818 |  |
0.611 | D0OL6O |  |
0.222 | ||
| ENC000441 |  |
0.591 | D0D9NY |  |
0.213 | ||