NPs Basic Information
|
Name |
2-Chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
|
| Molecular Formula | C8H7ClO3 | |
| IUPAC Name* |
2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
|
|
| SMILES |
CC1=C(C(=O)C=C(C1=O)OC)Cl
|
|
| InChI |
InChI=1S/C8H7ClO3/c1-4-7(9)5(10)3-6(12-2)8(4)11/h3H,1-2H3
|
|
| InChIKey |
SXCLPOXHBILXEY-UHFFFAOYSA-N
|
|
| Synonyms |
2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione; CHEMBL253141
|
|
| CAS | NA | |
| PubChem CID | 23634447 | |
| ChEMBL ID | CHEMBL253141 |
*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: | 186.59 | ALogp: | 1.4 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.585 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.32 | MDCK Permeability: | 0.00003510 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.007 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.063 | Plasma Protein Binding (PPB): | 78.51% |
| Volume Distribution (VD): | 1.14 | Fu: | 13.79% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.98 | CYP1A2-substrate: | 0.937 |
| CYP2C19-inhibitor: | 0.88 | CYP2C19-substrate: | 0.796 |
| CYP2C9-inhibitor: | 0.483 | CYP2C9-substrate: | 0.359 |
| CYP2D6-inhibitor: | 0.871 | CYP2D6-substrate: | 0.102 |
| CYP3A4-inhibitor: | 0.142 | CYP3A4-substrate: | 0.231 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.22 | Half-life (T1/2): | 0.519 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.77 |
| Drug-inuced Liver Injury (DILI): | 0.199 | AMES Toxicity: | 0.898 |
| Rat Oral Acute Toxicity: | 0.945 | Maximum Recommended Daily Dose: | 0.852 |
| Skin Sensitization: | 0.937 | Carcinogencity: | 0.893 |
| Eye Corrosion: | 0.928 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.972 |
——————————————————————————————————————————
*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 | ||
| ENC002293 |  |
0.676 | D03GET |  |
0.288 | ||
| ENC002785 |  |
0.522 | D0C1SF |  |
0.231 | ||
| ENC005529 |  |
0.377 | D0MM8N |  |
0.213 | ||
| ENC003030 |  |
0.371 | D0K7LU |  |
0.212 | ||
| ENC002282 |  |
0.371 | D0B9EJ |  |
0.207 | ||
| ENC002318 |  |
0.367 | D0Y0GH |  |
0.200 | ||
| ENC005330 |  |
0.367 | D0G4KG |  |
0.200 | ||
| ENC005150 |  |
0.367 | D0F8RA |  |
0.200 | ||
| ENC005342 |  |
0.365 | D0I0DS |  |
0.200 | ||
| ENC005166 |  |
0.365 | D09WKB |  |
0.197 | ||