NPs Basic Information
|
Name |
3,5-Dimethyl-8-methoxy-3,4-dihydroisocoumarin
|
| Molecular Formula | C12H14O3 | |
| IUPAC Name* |
8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
CC1CC2=C(C=CC(=C2C(=O)O1)OC)C
|
|
| InChI |
InChI=1S/C12H14O3/c1-7-4-5-10(14-3)11-9(7)6-8(2)15-12(11)13/h4-5,8H,6H2,1-3H3
|
|
| InChIKey |
PUHAIJJCXSKQQD-UHFFFAOYSA-N
|
|
| Synonyms |
3,5-dimethyl-8-methoxy-3,4-dihydroisocoumarin; CHEMBL226463; BDBM50208251; 3-5-dimethyl-8-methoxy-3,4-dihydroisocoumarin
|
|
| CAS | NA | |
| PubChem CID | 568998 | |
| ChEMBL ID | CHEMBL226463 |
*Note: the IUPAC Name was collected from PubChem.
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: | 206.24 | ALogp: | 2.6 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.663 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.503 | MDCK Permeability: | 0.00002860 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.406 | Plasma Protein Binding (PPB): | 88.63% |
| Volume Distribution (VD): | 0.77 | Fu: | 6.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.936 | CYP1A2-substrate: | 0.924 |
| CYP2C19-inhibitor: | 0.653 | CYP2C19-substrate: | 0.806 |
| CYP2C9-inhibitor: | 0.237 | CYP2C9-substrate: | 0.894 |
| CYP2D6-inhibitor: | 0.259 | CYP2D6-substrate: | 0.898 |
| CYP3A4-inhibitor: | 0.394 | CYP3A4-substrate: | 0.3 |
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ADMET: Excretion
| Clearance (CL): | 12.01 | Half-life (T1/2): | 0.4 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.325 |
| Drug-inuced Liver Injury (DILI): | 0.54 | AMES Toxicity: | 0.167 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.047 |
| Skin Sensitization: | 0.565 | Carcinogencity: | 0.816 |
| Eye Corrosion: | 0.066 | Eye Irritation: | 0.839 |
| Respiratory Toxicity: | 0.248 |
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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 | ||
| ENC002309 |  |
0.681 | D07MGA |  |
0.308 | ||
| ENC001451 |  |
0.600 | D0X5KF |  |
0.300 | ||
| ENC004821 |  |
0.600 | D03SKD |  |
0.293 | ||
| ENC005942 |  |
0.600 | D0L1JW |  |
0.287 | ||
| ENC005578 |  |
0.600 | D0C1SF |  |
0.277 | ||
| ENC003934 |  |
0.556 | D04TDQ |  |
0.273 | ||
| ENC002387 |  |
0.519 | D0E9CD |  |
0.268 | ||
| ENC002342 |  |
0.509 | D0F7CS |  |
0.255 | ||
| ENC005941 |  |
0.500 | D0T6RC |  |
0.253 | ||
| ENC005939 |  |
0.491 | D03DIG |  |
0.253 | ||