NPs Basic Information
|
Name |
Chlorophenol A
|
| Molecular Formula | C11H13ClO3 | |
| IUPAC Name* |
2-chloro-3,4-dimethoxy-5-prop-1-enylphenol
|
|
| SMILES |
CC=Cc1cc(O)c(Cl)c(OC)c1OC
|
|
| InChI |
InChI=1S/C11H13ClO3/c1-4-5-7-6-8(13)9(12)11(15-3)10(7)14-2/h4-6,13H,1-3H3/b5-4+
|
|
| InChIKey |
FVTJTYJCMKNNCN-SNAWJCMRSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 228.67 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.853 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.646 | MDCK Permeability: | 0.00001910 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.225 | Plasma Protein Binding (PPB): | 96.88% |
| Volume Distribution (VD): | 1.641 | Fu: | 2.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.96 | CYP1A2-substrate: | 0.96 |
| CYP2C19-inhibitor: | 0.555 | CYP2C19-substrate: | 0.869 |
| CYP2C9-inhibitor: | 0.271 | CYP2C9-substrate: | 0.912 |
| CYP2D6-inhibitor: | 0.193 | CYP2D6-substrate: | 0.904 |
| CYP3A4-inhibitor: | 0.235 | CYP3A4-substrate: | 0.522 |
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ADMET: Excretion
| Clearance (CL): | 11.041 | Half-life (T1/2): | 0.635 |
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ADMET: Toxicity
| hERG Blockers: | 0.044 | Human Hepatotoxicity (H-HT): | 0.332 |
| Drug-inuced Liver Injury (DILI): | 0.059 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.305 | Maximum Recommended Daily Dose: | 0.305 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.441 |
| Eye Corrosion: | 0.059 | Eye Irritation: | 0.954 |
| Respiratory Toxicity: | 0.761 |
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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 | ||
| ENC005701 |  |
0.547 | D0G4KG |  |
0.274 | ||
| ENC001410 |  |
0.397 | D06GCK |  |
0.239 | ||
| ENC001577 |  |
0.397 | D0Q4YI |  |
0.237 | ||
| ENC003935 |  |
0.361 | D09GYT |  |
0.231 | ||
| ENC001461 |  |
0.357 | D0E9CD |  |
0.228 | ||
| ENC004990 |  |
0.323 | D0AO5H |  |
0.225 | ||
| ENC005914 |  |
0.317 | D0C1SF |  |
0.221 | ||
| ENC005704 |  |
0.315 | D07MEH |  |
0.220 | ||
| ENC005702 |  |
0.311 | D0E6OC |  |
0.216 | ||
| ENC001374 |  |
0.310 | D02LZB |  |
0.211 | ||