NPs Basic Information
|
Name |
Methyl 3-hydroxyoctadecanoate
|
| Molecular Formula | C19H38O3 | |
| IUPAC Name* |
methyl 3-hydroxyoctadecanoate
|
|
| SMILES |
CCCCCCCCCCCCCCCC(CC(=O)OC)O
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|
| InChI |
InChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19(21)22-2/h18,20H,3-17H2,1-2H3
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|
| InChIKey |
XIGHAQIRKIFLFB-UHFFFAOYSA-N
|
|
| Synonyms |
Methyl 3-hydroxyoctadecanoate; 2420-36-2; 3-Hydroxyoctadecanoic acid methyl ester; Octadecanoic acid, 3-hydroxy-, methyl ester; 14531-40-9; Methyl 3-Hydroxyoctadecanoate, (C18); SCHEMBL3127385; DTXSID10337117; AKOS030240075; J-008085
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|
| CAS | 2420-36-2 | |
| PubChem CID | 538801 | |
| 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: | 314.5 | ALogp: | 7.2 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.297 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.736 | MDCK Permeability: | 0.00002360 |
| Pgp-inhibitor: | 0.068 | Pgp-substrate: | 0.656 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.511 | Plasma Protein Binding (PPB): | 97.32% |
| Volume Distribution (VD): | 0.691 | Fu: | 1.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.489 | CYP1A2-substrate: | 0.233 |
| CYP2C19-inhibitor: | 0.378 | CYP2C19-substrate: | 0.119 |
| CYP2C9-inhibitor: | 0.231 | CYP2C9-substrate: | 0.923 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.059 |
| CYP3A4-inhibitor: | 0.336 | CYP3A4-substrate: | 0.07 |
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ADMET: Excretion
| Clearance (CL): | 7.469 | Half-life (T1/2): | 0.357 |
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ADMET: Toxicity
| hERG Blockers: | 0.169 | Human Hepatotoxicity (H-HT): | 0.038 |
| Drug-inuced Liver Injury (DILI): | 0.065 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.069 |
| Skin Sensitization: | 0.957 | Carcinogencity: | 0.059 |
| Eye Corrosion: | 0.905 | Eye Irritation: | 0.95 |
| Respiratory Toxicity: | 0.66 |
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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 | ||
| ENC000972 |  |
0.806 | D07ILQ |  |
0.605 | ||
| ENC001200 |  |
0.771 | D0Z5SM |  |
0.526 | ||
| ENC000271 |  |
0.758 | D00AOJ |  |
0.500 | ||
| ENC000496 |  |
0.750 | D00FGR |  |
0.489 | ||
| ENC000280 |  |
0.718 | D0O1PH |  |
0.455 | ||
| ENC002092 |  |
0.716 | D05ATI |  |
0.453 | ||
| ENC000560 |  |
0.712 | D0P1RL |  |
0.430 | ||
| ENC000781 |  |
0.700 | D0T9TJ |  |
0.404 | ||
| ENC000497 |  |
0.689 | D00MLW |  |
0.364 | ||
| ENC001377 |  |
0.686 | D00STJ |  |
0.354 | ||