NPs Basic Information
|
Name |
(5-methoxy-7-methyl-1H-isochromen-3-yl)methanol
|
| Molecular Formula | C12H14O3 | |
| IUPAC Name* |
(5-methoxy-7-methyl-1H-isochromen-3-yl)methanol
|
|
| SMILES |
CC1=CC2=C(C=C(OC2)CO)C(=C1)OC
|
|
| InChI |
InChI=1S/C12H14O3/c1-8-3-9-7-15-10(6-13)5-11(9)12(4-8)14-2/h3-5,13H,6-7H2,1-2H3
|
|
| InChIKey |
FHIDCTPOPCHIHK-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | 164900799 | |
| ChEMBL ID | NA |
*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: | 1.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.808 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.525 | MDCK Permeability: | 0.00001990 |
| Pgp-inhibitor: | 0.156 | Pgp-substrate: | 0.324 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.093 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.956 | Plasma Protein Binding (PPB): | 79.12% |
| Volume Distribution (VD): | 1.02 | Fu: | 12.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.9 | CYP1A2-substrate: | 0.543 |
| CYP2C19-inhibitor: | 0.096 | CYP2C19-substrate: | 0.868 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.428 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.79 |
| CYP3A4-inhibitor: | 0.055 | CYP3A4-substrate: | 0.526 |
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ADMET: Excretion
| Clearance (CL): | 11.296 | Half-life (T1/2): | 0.863 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.56 |
| Drug-inuced Liver Injury (DILI): | 0.766 | AMES Toxicity: | 0.899 |
| Rat Oral Acute Toxicity: | 0.098 | Maximum Recommended Daily Dose: | 0.879 |
| Skin Sensitization: | 0.839 | Carcinogencity: | 0.758 |
| Eye Corrosion: | 0.417 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.726 |
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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 | ||
| ENC006000 |  |
0.638 | D0S5CH |  |
0.261 | ||
| ENC006001 |  |
0.632 | D0E9CD |  |
0.241 | ||
| ENC006003 |  |
0.485 | D01SAT |  |
0.228 | ||
| ENC005944 |  |
0.373 | D06QKV |  |
0.228 | ||
| ENC005943 |  |
0.362 | D07MGA |  |
0.226 | ||
| ENC000172 |  |
0.353 | D09GYT |  |
0.224 | ||
| ENC005910 |  |
0.351 | D0J4IX |  |
0.224 | ||
| ENC004014 |  |
0.345 | D0W8WB |  |
0.223 | ||
| ENC005746 |  |
0.344 | D0AO5H |  |
0.220 | ||
| ENC004732 |  |
0.333 | D09PJX |  |
0.218 | ||