NPs Basic Information
|
Name |
4-hydroxy-9-(2-hydroxypropyl)-6-methylisochromen-1-one
|
| Molecular Formula | C13H14O4 | |
| IUPAC Name* |
7-hydroxy-3-(2-hydroxypropyl)-5-methylisochromen-1-one
|
|
| SMILES |
Cc1cc(O)cc2c(=O)oc(CC(C)O)cc12
|
|
| InChI |
InChI=1S/C13H14O4/c1-7-3-9(15)5-12-11(7)6-10(4-8(2)14)17-13(12)16/h3,5-6,8,14-15H,4H2,1-2H3/t8-/m1/s1
|
|
| InChIKey |
QTIXOFRUBMRMTF-MRVPVSSYSA-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: | 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: | -4.828 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.996 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.306 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.12 | Plasma Protein Binding (PPB): | 69.55% |
| Volume Distribution (VD): | 0.751 | Fu: | 24.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.977 | CYP1A2-substrate: | 0.888 |
| CYP2C19-inhibitor: | 0.374 | CYP2C19-substrate: | 0.329 |
| CYP2C9-inhibitor: | 0.261 | CYP2C9-substrate: | 0.935 |
| CYP2D6-inhibitor: | 0.162 | CYP2D6-substrate: | 0.814 |
| CYP3A4-inhibitor: | 0.061 | CYP3A4-substrate: | 0.247 |
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ADMET: Excretion
| Clearance (CL): | 10.474 | Half-life (T1/2): | 0.606 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.345 |
| Drug-inuced Liver Injury (DILI): | 0.675 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.097 | Maximum Recommended Daily Dose: | 0.846 |
| Skin Sensitization: | 0.477 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.74 |
| Respiratory Toxicity: | 0.1 |
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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 | ||
| ENC005802 |  |
0.649 | D0FA2O |  |
0.310 | ||
| ENC005178 |  |
0.647 | D02UFG |  |
0.303 | ||
| ENC006070 |  |
0.643 | D0M8RC |  |
0.275 | ||
| ENC005306 |  |
0.643 | D0G5UB |  |
0.262 | ||
| ENC001620 |  |
0.643 | D04XEG |  |
0.259 | ||
| ENC001569 |  |
0.586 | D04AIT |  |
0.253 | ||
| ENC004556 |  |
0.586 | D07EXH |  |
0.250 | ||
| ENC002813 |  |
0.538 | D0K8KX |  |
0.247 | ||
| ENC001632 |  |
0.532 | D07MGA |  |
0.244 | ||
| ENC005211 |  |
0.532 | D0Z1WA |  |
0.241 | ||