NPs Basic Information
|
Name |
4-[2′-(3″(R),5″(S)-3″,5″-dimethyl-2″-oxocyclohexylidene)ethyl]piperidine-2,6-dione
|
| Molecular Formula | C15H21NO3 | |
| IUPAC Name* |
4-[2-(3,5-dimethyl-2-oxocyclohexylidene)ethyl]piperidine-2,6-dione
|
|
| SMILES |
CC1CC(=CCC2CC(=O)NC(=O)C2)C(=O)C(C)C1
|
|
| InChI |
InChI=1S/C15H21NO3/c1-9-5-10(2)15(19)12(6-9)4-3-11-7-13(17)16-14(18)8-11/h4,9-11H,3,5-8H2,1-2H3,(H,16,17,18)/b12-4+/t9-,10+/m0/s1
|
|
| InChIKey |
KWDFWSRTWRWCPS-IXTLXPLRSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 263.34 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.615 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.676 | MDCK Permeability: | 0.00005010 |
| Pgp-inhibitor: | 0.994 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.989 | Plasma Protein Binding (PPB): | 57.40% |
| Volume Distribution (VD): | 0.426 | Fu: | 53.61% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.075 | CYP1A2-substrate: | 0.368 |
| CYP2C19-inhibitor: | 0.468 | CYP2C19-substrate: | 0.712 |
| CYP2C9-inhibitor: | 0.236 | CYP2C9-substrate: | 0.251 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.187 |
| CYP3A4-inhibitor: | 0.251 | CYP3A4-substrate: | 0.346 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.335 | Half-life (T1/2): | 0.715 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.472 |
| Drug-inuced Liver Injury (DILI): | 0.079 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.668 | Maximum Recommended Daily Dose: | 0.534 |
| Skin Sensitization: | 0.829 | Carcinogencity: | 0.304 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.086 |
| Respiratory Toxicity: | 0.067 |
——————————————————————————————————————————
*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 | ||
| ENC005741 |  |
1.000 | D07XVN |  |
0.253 | ||
| ENC000869 |  |
0.536 | D0WB9V |  |
0.226 | ||
| ENC000131 |  |
0.536 | D00ETS |  |
0.225 | ||
| ENC001890 |  |
0.536 | D03WAJ |  |
0.214 | ||
| ENC001024 |  |
0.342 | D0Q4XQ |  |
0.200 | ||
| ENC005976 |  |
0.231 | D05TMQ |  |
0.197 | ||
| ENC005378 |  |
0.226 | D0W2EK |  |
0.197 | ||
| ENC000393 |  |
0.224 | D0G8BV |  |
0.196 | ||
| ENC003151 |  |
0.222 | D0E0WQ |  |
0.194 | ||
| ENC000121 |  |
0.222 | D05OQJ |  |
0.194 | ||