NPs Basic Information
|
Name |
Methyl 10-methylundecanoate
|
| Molecular Formula | C13H26O2 | |
| IUPAC Name* |
methyl 10-methylundecanoate
|
|
| SMILES |
CC(C)CCCCCCCCC(=O)OC
|
|
| InChI |
InChI=1S/C13H26O2/c1-12(2)10-8-6-4-5-7-9-11-13(14)15-3/h12H,4-11H2,1-3H3
|
|
| InChIKey |
XPVCTJYIICVJOE-UHFFFAOYSA-N
|
|
| Synonyms |
Methyl 10-methylundecanoate; 5129-56-6; 10-Methylundecanoic acid methyl ester; Undecanoic acid, 10-methyl-, methyl ester; Methyl 10-methylundecanoate #; SCHEMBL1369686; DTXSID20339162; ZINC2515955; Q63395942
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|
| CAS | 5129-56-6 | |
| PubChem CID | 554144 | |
| 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: | 214.34 | ALogp: | 5.5 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 15 | QED Weighted: | 0.415 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.448 | MDCK Permeability: | 0.00002040 |
| Pgp-inhibitor: | 0.212 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.938 |
| 30% Bioavailability (F30%): | 0.948 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.886 | Plasma Protein Binding (PPB): | 95.22% |
| Volume Distribution (VD): | 0.662 | Fu: | 3.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.931 | CYP1A2-substrate: | 0.467 |
| CYP2C19-inhibitor: | 0.699 | CYP2C19-substrate: | 0.615 |
| CYP2C9-inhibitor: | 0.638 | CYP2C9-substrate: | 0.948 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.068 |
| CYP3A4-inhibitor: | 0.259 | CYP3A4-substrate: | 0.147 |
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ADMET: Excretion
| Clearance (CL): | 7.745 | Half-life (T1/2): | 0.545 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.049 |
| Drug-inuced Liver Injury (DILI): | 0.262 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.139 |
| Eye Corrosion: | 0.949 | Eye Irritation: | 0.97 |
| Respiratory Toxicity: | 0.696 |
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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 | ||
| ENC001519 |  |
0.820 | D0G2KD |  |
0.451 | ||
| ENC000548 |  |
0.774 | D0Z5BC |  |
0.426 | ||
| ENC001160 |  |
0.732 | D0E4WR |  |
0.357 | ||
| ENC000249 |  |
0.711 | D09ANG |  |
0.353 | ||
| ENC000848 |  |
0.695 | D0Y8DP |  |
0.323 | ||
| ENC000549 |  |
0.685 | D0ZI4H |  |
0.319 | ||
| ENC000558 |  |
0.644 | D0D9NY |  |
0.316 | ||
| ENC000259 |  |
0.633 | D03ZJE |  |
0.316 | ||
| ENC001181 |  |
0.631 | D05ATI |  |
0.313 | ||
| ENC000260 |  |
0.627 | D07ILQ |  |
0.312 | ||