NPs Basic Information
|
Name |
3-hydroxy-3-[2-(2-hydroxy-3,5-dimethylphenyl)-2-oxoethyl] glutarimide
|
| Molecular Formula | C16H19NO4 | |
| IUPAC Name* |
5-hydroxy-4-[2-(2-hydroxy-3,5-dimethylphenyl)-2-oxoethyl]-6-methylidenepiperidin-2-one
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|
| SMILES |
C=C1NC(=O)CC(CC(=O)c2cc(C)cc(C)c2O)C1O
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|
| InChI |
InChI=1S/C16H19NO4/c1-8-4-9(2)15(20)12(5-8)13(18)6-11-7-14(19)17-10(3)16(11)21/h4-5,11,16,20-21H,3,6-7H2,1-2H3,(H,17,19)
|
|
| InChIKey |
CWHAZYMLUINTJM-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 289.33 | ALogp: | 1.6 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.744 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.327 | MDCK Permeability: | 0.00000497 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.863 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.979 |
| 30% Bioavailability (F30%): | 0.049 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.035 | Plasma Protein Binding (PPB): | 92.24% |
| Volume Distribution (VD): | 0.345 | Fu: | 4.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.102 | CYP1A2-substrate: | 0.945 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.13 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.15 |
| CYP2D6-inhibitor: | 0.206 | CYP2D6-substrate: | 0.272 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.403 |
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ADMET: Excretion
| Clearance (CL): | 9.883 | Half-life (T1/2): | 0.857 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.433 |
| Drug-inuced Liver Injury (DILI): | 0.369 | AMES Toxicity: | 0.07 |
| Rat Oral Acute Toxicity: | 0.267 | Maximum Recommended Daily Dose: | 0.884 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.091 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.056 |
| Respiratory Toxicity: | 0.795 |
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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 | ||
| ENC001024 |  |
0.618 | D0S5CH |  |
0.247 | ||
| ENC006045 |  |
0.372 | D0YH0N |  |
0.244 | ||
| ENC006044 |  |
0.368 | D0Y7PG |  |
0.236 | ||
| ENC004788 |  |
0.342 | D0H2ZW |  |
0.232 | ||
| ENC004363 |  |
0.324 | D0JL2K |  |
0.221 | ||
| ENC004789 |  |
0.315 | D09EBS |  |
0.216 | ||
| ENC001498 |  |
0.309 | D02KOF |  |
0.216 | ||
| ENC005639 |  |
0.307 | D0O1UZ |  |
0.214 | ||
| ENC004364 |  |
0.303 | D0CL9S |  |
0.214 | ||
| ENC002518 |  |
0.298 | D07JGT |  |
0.214 | ||