NPs Basic Information
|
Name |
2-(2′S-hydroxypropyl)-5-methyl-7-hydroxychromone
|
| Molecular Formula | C13H14O4 | |
| IUPAC Name* |
7-hydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one
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|
| SMILES |
Cc1cc(O)cc2oc(CC(C)O)cc(=O)c12
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|
| InChI |
InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3/t8-/m1/s1
|
|
| InChIKey |
ZYCNQWOKCMJKEZ-MRVPVSSYSA-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: | 234.25 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.836 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.852 | MDCK Permeability: | 0.00001200 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.996 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.466 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.036 | Plasma Protein Binding (PPB): | 80.32% |
| Volume Distribution (VD): | 0.948 | Fu: | 28.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.973 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.407 | CYP2C19-substrate: | 0.376 |
| CYP2C9-inhibitor: | 0.347 | CYP2C9-substrate: | 0.933 |
| CYP2D6-inhibitor: | 0.232 | CYP2D6-substrate: | 0.845 |
| CYP3A4-inhibitor: | 0.153 | CYP3A4-substrate: | 0.404 |
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ADMET: Excretion
| Clearance (CL): | 9.534 | Half-life (T1/2): | 0.756 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.137 |
| Drug-inuced Liver Injury (DILI): | 0.146 | AMES Toxicity: | 0.246 |
| Rat Oral Acute Toxicity: | 0.055 | Maximum Recommended Daily Dose: | 0.538 |
| Skin Sensitization: | 0.398 | Carcinogencity: | 0.057 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.782 |
| Respiratory Toxicity: | 0.159 |
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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 | ||
 |
D04AIT |  |
0.351 | ||||
|
D0K8KX |  |
0.309 | ||||
|
D02UFG |  |
0.303 | ||||
|
D06GCK |  |
0.292 | ||||
|
D0M8RC |  |
0.275 | ||||
|
D0FA2O |  |
0.274 | ||||
|
D04XEG |  |
0.259 | ||||
|
D0O6KE |  |
0.258 | ||||
|
D0G4KG |  |
0.253 | ||||
|
D07EXH |  |
0.250 | ||||