NPs Basic Information
|
Name |
3-(2-hydroxypropyl)-8-hydroxy-3, 4-dihydroisocoumarin
|
| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
8-hydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one
|
|
| SMILES |
CC(O)CC1Cc2cccc(O)c2C(=O)O1
|
|
| InChI |
InChI=1S/C12H14O4/c1-7(13)5-9-6-8-3-2-4-10(14)11(8)12(15)16-9/h2-4,7,9,13-14H,5-6H2,1H3/t7-,9?/m1/s1
|
|
| InChIKey |
KMVYZEIWFKLMPP-YOXFSPIKSA-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: | 222.24 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.748 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.689 | MDCK Permeability: | 0.00002030 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.051 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.921 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.845 | Plasma Protein Binding (PPB): | 80.05% |
| Volume Distribution (VD): | 1.209 | Fu: | 15.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.58 | CYP1A2-substrate: | 0.144 |
| CYP2C19-inhibitor: | 0.098 | CYP2C19-substrate: | 0.28 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.926 |
| CYP2D6-inhibitor: | 0.313 | CYP2D6-substrate: | 0.609 |
| CYP3A4-inhibitor: | 0.214 | CYP3A4-substrate: | 0.234 |
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ADMET: Excretion
| Clearance (CL): | 14.417 | Half-life (T1/2): | 0.774 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.13 |
| Drug-inuced Liver Injury (DILI): | 0.462 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.698 |
| Skin Sensitization: | 0.514 | Carcinogencity: | 0.895 |
| Eye Corrosion: | 0.023 | Eye Irritation: | 0.935 |
| Respiratory Toxicity: | 0.269 |
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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 | ||
| ENC002573 |  |
0.741 | D0H6QU |  |
0.295 | ||
| ENC002082 |  |
0.633 | D09SSC |  |
0.271 | ||
| ENC000856 |  |
0.633 | D04EYC |  |
0.267 | ||
| ENC000584 |  |
0.633 | D07MGA |  |
0.265 | ||
| ENC002572 |  |
0.593 | D0O6IU |  |
0.262 | ||
| ENC003945 |  |
0.574 | D09OQV |  |
0.256 | ||
| ENC004829 |  |
0.574 | D04PHC |  |
0.254 | ||
| ENC005533 |  |
0.547 | D0I8FI |  |
0.254 | ||
| ENC002190 |  |
0.525 | D05SHK |  |
0.253 | ||
| ENC003997 |  |
0.500 | D07AHW |  |
0.250 | ||