NPs Basic Information
|
Name |
3-ene-2-methyl-2H-1-benzopyran-5-ol
|
| Molecular Formula | C10H10O2 | |
| IUPAC Name* |
2-methyl-2H-chromen-5-ol
|
|
| SMILES |
CC1C=Cc2c(O)cccc2O1
|
|
| InChI |
InChI=1S/C10H10O2/c1-7-5-6-8-9(11)3-2-4-10(8)12-7/h2-7,11H,1H3
|
|
| InChIKey |
WIGJQNWKGGDQDH-UHFFFAOYSA-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: | 162.19 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.579 | MDCK Permeability: | 0.00002370 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.452 | Plasma Protein Binding (PPB): | 95.66% |
| Volume Distribution (VD): | 1.428 | Fu: | 3.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.916 | CYP1A2-substrate: | 0.793 |
| CYP2C19-inhibitor: | 0.542 | CYP2C19-substrate: | 0.766 |
| CYP2C9-inhibitor: | 0.141 | CYP2C9-substrate: | 0.908 |
| CYP2D6-inhibitor: | 0.711 | CYP2D6-substrate: | 0.902 |
| CYP3A4-inhibitor: | 0.377 | CYP3A4-substrate: | 0.285 |
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ADMET: Excretion
| Clearance (CL): | 14.554 | Half-life (T1/2): | 0.613 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.44 |
| Drug-inuced Liver Injury (DILI): | 0.578 | AMES Toxicity: | 0.548 |
| Rat Oral Acute Toxicity: | 0.824 | Maximum Recommended Daily Dose: | 0.587 |
| Skin Sensitization: | 0.829 | Carcinogencity: | 0.848 |
| Eye Corrosion: | 0.24 | Eye Irritation: | 0.832 |
| Respiratory Toxicity: | 0.811 |
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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 | ||
 |
D07HBX |  |
0.271 | ||||
|
D0D5GG |  |
0.246 | ||||
|
D0S5LH |  |
0.245 | ||||
|
D04EYC |  |
0.245 | ||||
|
D0O6IU |  |
0.241 | ||||
|
D0A3HB |  |
0.236 | ||||
|
D06GIP |  |
0.235 | ||||
|
D07MGA |  |
0.234 | ||||
|
D0E9CD |  |
0.231 | ||||
|
D0H6QU |  |
0.230 | ||||