NPs Basic Information
|
Name |
Hydroxy-6-methoxy-5-methylisobenzofuran
|
| Molecular Formula | C10H10O3 | |
| IUPAC Name* |
6-methoxy-5-methyl-2-benzofuran-1-ol
|
|
| SMILES |
CC1=CC2=COC(=C2C=C1OC)O
|
|
| InChI |
InChI=1S/C10H10O3/c1-6-3-7-5-13-10(11)8(7)4-9(6)12-2/h3-5,11H,1-2H3
|
|
| InChIKey |
UWKWRSFOAXZCII-UHFFFAOYSA-N
|
|
| Synonyms |
hydroxy-6-methoxy-5-methylisobenzofuran
|
|
| CAS | NA | |
| PubChem CID | 145915971 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 178.18 | ALogp: | 2.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 42.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.729 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.606 | MDCK Permeability: | 0.00001520 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.192 | Plasma Protein Binding (PPB): | 95.32% |
| Volume Distribution (VD): | 0.569 | Fu: | 8.51% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.943 | CYP1A2-substrate: | 0.899 |
| CYP2C19-inhibitor: | 0.081 | CYP2C19-substrate: | 0.239 |
| CYP2C9-inhibitor: | 0.081 | CYP2C9-substrate: | 0.578 |
| CYP2D6-inhibitor: | 0.118 | CYP2D6-substrate: | 0.854 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.206 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 13.373 | Half-life (T1/2): | 0.841 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.227 |
| Drug-inuced Liver Injury (DILI): | 0.364 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.696 | Maximum Recommended Daily Dose: | 0.4 |
| Skin Sensitization: | 0.614 | Carcinogencity: | 0.879 |
| Eye Corrosion: | 0.023 | Eye Irritation: | 0.616 |
| Respiratory Toxicity: | 0.762 |
——————————————————————————————————————————
*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 | ||
| ENC006014 |  |
0.400 | D0E9CD |  |
0.294 | ||
| ENC002901 |  |
0.391 | D0FA2O |  |
0.258 | ||
| ENC002285 |  |
0.388 | D0G4KG |  |
0.254 | ||
| ENC000172 |  |
0.370 | D09GYT |  |
0.246 | ||
| ENC005704 |  |
0.367 | D07MGA |  |
0.244 | ||
| ENC001537 |  |
0.364 | D08SKH |  |
0.242 | ||
| ENC005746 |  |
0.356 | D0DJ1B |  |
0.239 | ||
| ENC003285 |  |
0.352 | D06GCK |  |
0.235 | ||
| ENC005717 |  |
0.351 | D0NJ3V |  |
0.230 | ||
| ENC002113 |  |
0.351 | D06QKV |  |
0.230 | ||