NPs Basic Information
|
Name |
Ethyl 3-hydroxytridecanoate
|
| Molecular Formula | C15H30O3 | |
| IUPAC Name* |
ethyl 3-hydroxytridecanoate
|
|
| SMILES |
CCCCCCCCCCC(CC(=O)OCC)O
|
|
| InChI |
InChI=1S/C15H30O3/c1-3-5-6-7-8-9-10-11-12-14(16)13-15(17)18-4-2/h14,16H,3-13H2,1-2H3
|
|
| InChIKey |
LOFDGMSAUOHYLH-UHFFFAOYSA-N
|
|
| Synonyms |
Ethyl 3-hydroxytridecanoate; Tridecanoic acid, 3-hydroxy-, ethyl ester; 107141-15-1; ethyl 3-hydroxy tridecanoate; Ethyl 3-hydroxytridecanoate #; SCHEMBL7600154; CHEBI:87428; DTXSID70341811; 3-Hydroxytridecanoic acid ethyl ester; 3-hydroxy-tridecanoic acid ethyl ester; Q27159618
|
|
| CAS | 107141-15-1 | |
| PubChem CID | 575914 | |
| 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: | 258.4 | ALogp: | 4.8 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.414 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.565 | MDCK Permeability: | 0.00003380 |
| Pgp-inhibitor: | 0.722 | Pgp-substrate: | 0.341 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.93 |
| 30% Bioavailability (F30%): | 0.959 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.807 | Plasma Protein Binding (PPB): | 94.52% |
| Volume Distribution (VD): | 0.64 | Fu: | 3.49% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.888 | CYP1A2-substrate: | 0.383 |
| CYP2C19-inhibitor: | 0.614 | CYP2C19-substrate: | 0.188 |
| CYP2C9-inhibitor: | 0.549 | CYP2C9-substrate: | 0.801 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.063 |
| CYP3A4-inhibitor: | 0.222 | CYP3A4-substrate: | 0.134 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.045 | Half-life (T1/2): | 0.599 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.085 | Human Hepatotoxicity (H-HT): | 0.018 |
| Drug-inuced Liver Injury (DILI): | 0.053 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.941 | Carcinogencity: | 0.107 |
| Eye Corrosion: | 0.935 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.19 |
——————————————————————————————————————————
*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 | ||
| ENC000972 |  |
0.786 | D05ATI |  |
0.448 | ||
| ENC001612 |  |
0.709 | D0G2KD |  |
0.436 | ||
| ENC000248 |  |
0.648 | D07ILQ |  |
0.410 | ||
| ENC001217 |  |
0.647 | D0Z5SM |  |
0.405 | ||
| ENC002092 |  |
0.635 | D0O1PH |  |
0.381 | ||
| ENC001377 |  |
0.631 | D0XN8C |  |
0.380 | ||
| ENC000419 |  |
0.574 | D0D9NY |  |
0.361 | ||
| ENC003362 |  |
0.569 | D0P1RL |  |
0.360 | ||
| ENC000850 |  |
0.561 | D00MLW |  |
0.354 | ||
| ENC000260 |  |
0.559 | D0I4DQ |  |
0.352 | ||