NPs Basic Information
|
Name |
1,3-dihydro-5-methoxy-7-methylisobenzofuran
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
5-methoxy-7-methyl-1,3-dihydro-2-benzofuran-4,6-diol
|
|
| SMILES |
COc1c(O)c(C)c2c(c1O)COC2
|
|
| InChI |
InChI=1S/C10H12O4/c1-5-6-3-14-4-7(6)9(12)10(13-2)8(5)11/h11-12H,3-4H2,1-2H3
|
|
| InChIKey |
CCIMZPYSIJENDN-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: | 196.2 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.72 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.784 | MDCK Permeability: | 0.00001360 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.071 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.119 | Plasma Protein Binding (PPB): | 78.98% |
| Volume Distribution (VD): | 0.57 | Fu: | 8.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.357 | CYP1A2-substrate: | 0.948 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.764 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.323 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.331 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.2 |
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ADMET: Excretion
| Clearance (CL): | 8.006 | Half-life (T1/2): | 0.936 |
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ADMET: Toxicity
| hERG Blockers: | 0.12 | Human Hepatotoxicity (H-HT): | 0.475 |
| Drug-inuced Liver Injury (DILI): | 0.099 | AMES Toxicity: | 0.509 |
| Rat Oral Acute Toxicity: | 0.49 | Maximum Recommended Daily Dose: | 0.041 |
| Skin Sensitization: | 0.909 | Carcinogencity: | 0.224 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.904 |
| Respiratory Toxicity: | 0.183 |
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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 | ||
 |
D04FBR |  |
0.238 | ||||
|
D06GCK |  |
0.216 | ||||
|
D07MEH |  |
0.210 | ||||
|
D09EBS |  |
0.203 | ||||
|
D0WY9N |  |
0.200 | ||||
|
D0G4KG |  |
0.197 | ||||
|
D07MGA |  |
0.193 | ||||
|
D0J4IX |  |
0.190 | ||||
|
D08SKH |  |
0.183 | ||||
|
D06XZW |  |
0.181 | ||||