NPs Basic Information
|
Name |
3-hydroxy-N-(1-hydroxy-3-methylpentan-2-yl)-5-oxohexanamide
|
| Molecular Formula | C12H23NO4 | |
| IUPAC Name* |
3-hydroxy-N-(1-hydroxy-3-methylpentan-2-yl)-5-oxohexanamide
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|
| SMILES |
CCC(C)C(CO)NC(=O)CC(CC(=O)C)O
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|
| InChI |
InChI=1S/C12H23NO4/c1-4-8(2)11(7-14)13-12(17)6-10(16)5-9(3)15/h8,10-11,14,16H,4-7H2,1-3H3,(H,13,17)
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|
| InChIKey |
FCGLCOKPOTZYII-UHFFFAOYSA-N
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|
| Synonyms |
3-hydroxy-N-(1-hydroxy-3-methylpentan-2-yl)-5-oxohexanamide; CHEBI:189382; N-(1-(Hydroxymethyl)-2-methylbutyl)-3-hydroxy-5-oxohexanamide
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|
| CAS | NA | |
| PubChem CID | 102139409 | |
| 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: | 245.32 | ALogp: | -0.4 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.585 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.892 | MDCK Permeability: | 0.00017475 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.708 |
| Human Intestinal Absorption (HIA): | 0.037 | 20% Bioavailability (F20%): | 0.028 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.844 | Plasma Protein Binding (PPB): | 9.19% |
| Volume Distribution (VD): | 0.447 | Fu: | 77.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.114 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.825 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.207 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.108 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.481 |
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ADMET: Excretion
| Clearance (CL): | 6.42 | Half-life (T1/2): | 0.835 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.281 |
| Drug-inuced Liver Injury (DILI): | 0.028 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.107 | Carcinogencity: | 0.008 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.139 |
| Respiratory Toxicity: | 0.008 |
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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 | ||
| ENC002873 |  |
0.660 | D0HD9K |  |
0.267 | ||
| ENC003222 |  |
0.419 | D07SJT |  |
0.262 | ||
| ENC002937 |  |
0.400 | D05PLH |  |
0.247 | ||
| ENC002712 |  |
0.395 | D0P2IW |  |
0.238 | ||
| ENC002713 |  |
0.380 | D02RQU |  |
0.238 | ||
| ENC000225 |  |
0.333 | D06XGW |  |
0.232 | ||
| ENC003711 |  |
0.329 | D02KBD |  |
0.232 | ||
| ENC004974 |  |
0.328 | D0ZK8H |  |
0.231 | ||
| ENC006086 |  |
0.324 | D0RA5Q |  |
0.226 | ||
| ENC005538 |  |
0.317 | D0G8SQ |  |
0.224 | ||