NPs Basic Information
|
Name |
N-(1-(Hydroxymethyl)-3-methylbutyl)-3-hydroxy-5-oxohexanamide
|
| Molecular Formula | C12H23NO4 | |
| IUPAC Name* |
3-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-5-oxohexanamide
|
|
| SMILES |
CC(C)CC(CO)NC(=O)CC(CC(=O)C)O
|
|
| InChI |
InChI=1S/C12H23NO4/c1-8(2)4-10(7-14)13-12(17)6-11(16)5-9(3)15/h8,10-11,14,16H,4-7H2,1-3H3,(H,13,17)
|
|
| InChIKey |
ZRECDGZPNIKORU-UHFFFAOYSA-N
|
|
| Synonyms |
3-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-5-oxohexanamide; N-(1-(Hydroxymethyl)-3-methylbutyl)-3-hydroxy-5-oxohexanamide
|
|
| CAS | NA | |
| PubChem CID | 57509398 | |
| 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: | 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 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.969 | MDCK Permeability: | 0.00172739 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.456 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.015 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.621 | Plasma Protein Binding (PPB): | 7.45% |
| Volume Distribution (VD): | 0.5 | Fu: | 80.70% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.108 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.81 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.521 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.105 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.37 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.124 | Half-life (T1/2): | 0.768 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.51 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.172 | Carcinogencity: | 0.011 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.071 |
| Respiratory Toxicity: | 0.007 |
——————————————————————————————————————————
*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 | ||
| ENC003234 |  |
0.660 | D00WUF |  |
0.309 | ||
| ENC002451 |  |
0.362 | D0RA5Q |  |
0.288 | ||
| ENC000237 |  |
0.326 | D0HD9K |  |
0.267 | ||
| ENC005538 |  |
0.317 | D01MML |  |
0.265 | ||
| ENC002070 |  |
0.302 | D07SJT |  |
0.262 | ||
| ENC003222 |  |
0.296 | D05PLH |  |
0.247 | ||
| ENC002937 |  |
0.296 | D0O2HQ |  |
0.238 | ||
| ENC002712 |  |
0.293 | D06XGW |  |
0.232 | ||
| ENC001288 |  |
0.286 | D02RQU |  |
0.225 | ||
| ENC005670 |  |
0.284 | D0G8SQ |  |
0.224 | ||