NPs Basic Information
|
Name |
1,3-dihydro-4,6-dihydroxy-7-methylisobenzofuran
|
| Molecular Formula | C9H10O4 | |
| IUPAC Name* |
7-methyl-1,3-dihydro-2-benzofuran-4,5,6-triol
|
|
| SMILES |
Cc1c(O)c(O)c(O)c2c1COC2
|
|
| InChI |
InChI=1S/C9H10O4/c1-4-5-2-13-3-6(5)8(11)9(12)7(4)10/h10-12H,2-3H2,1H3
|
|
| InChIKey |
VPYMCXHMAIDUNK-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: | 182.18 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.533 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.947 | MDCK Permeability: | 0.00000781 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.964 |
| 30% Bioavailability (F30%): | 0.978 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.062 | Plasma Protein Binding (PPB): | 86.21% |
| Volume Distribution (VD): | 0.354 | Fu: | 8.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.117 | CYP1A2-substrate: | 0.707 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.108 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.104 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.19 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.089 |
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ADMET: Excretion
| Clearance (CL): | 6.353 | Half-life (T1/2): | 0.96 |
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ADMET: Toxicity
| hERG Blockers: | 0.078 | Human Hepatotoxicity (H-HT): | 0.282 |
| Drug-inuced Liver Injury (DILI): | 0.11 | AMES Toxicity: | 0.703 |
| Rat Oral Acute Toxicity: | 0.122 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.945 | Carcinogencity: | 0.339 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.914 |
| Respiratory Toxicity: | 0.086 |
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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 | ||
| ENC002071 |  |
1.000 | D0R6BI |  |
0.205 | ||
| ENC004505 |  |
0.659 | D09EBS |  |
0.194 | ||
| ENC003333 |  |
0.659 | D07MUN |  |
0.193 | ||
| ENC004923 |  |
0.569 | D07MGA |  |
0.185 | ||
| ENC004506 |  |
0.532 | D0YH0N |  |
0.182 | ||
| ENC004984 |  |
0.532 | D07EXH |  |
0.180 | ||
| ENC002023 |  |
0.532 | D0H6QU |  |
0.179 | ||
| ENC003016 |  |
0.532 | D04FBR |  |
0.173 | ||
| ENC004922 |  |
0.492 | D0K8KX |  |
0.173 | ||
| ENC004924 |  |
0.396 | D0Y8ZN |  |
0.171 | ||