NPs Basic Information
|
Name |
3,4,7-Trimethylisoquinoline-6,8-diol
|
| Molecular Formula | C12H13NO2 | |
| IUPAC Name* |
3,4,7-trimethylisoquinoline-6,8-diol
|
|
| SMILES |
CC1=C(N=CC2=C(C(=C(C=C12)O)C)O)C
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|
| InChI |
InChI=1S/C12H13NO2/c1-6-8(3)13-5-10-9(6)4-11(14)7(2)12(10)15/h4-5,14-15H,1-3H3
|
|
| InChIKey |
SKBAWFZTQMWMSY-UHFFFAOYSA-N
|
|
| Synonyms |
3,4,7-trimethylisoquinoline-6,8-diol
|
|
| CAS | NA | |
| PubChem CID | 155803974 | |
| 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: | 203.24 | ALogp: | 2.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 53.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.69 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.738 | MDCK Permeability: | 0.00001530 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.07 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.915 |
| 30% Bioavailability (F30%): | 0.971 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.183 | Plasma Protein Binding (PPB): | 94.98% |
| Volume Distribution (VD): | 0.744 | Fu: | 4.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.962 | CYP1A2-substrate: | 0.945 |
| CYP2C19-inhibitor: | 0.049 | CYP2C19-substrate: | 0.434 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.578 |
| CYP2D6-inhibitor: | 0.177 | CYP2D6-substrate: | 0.809 |
| CYP3A4-inhibitor: | 0.095 | CYP3A4-substrate: | 0.252 |
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ADMET: Excretion
| Clearance (CL): | 12.68 | Half-life (T1/2): | 0.664 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.199 |
| Drug-inuced Liver Injury (DILI): | 0.895 | AMES Toxicity: | 0.361 |
| Rat Oral Acute Toxicity: | 0.422 | Maximum Recommended Daily Dose: | 0.754 |
| Skin Sensitization: | 0.924 | Carcinogencity: | 0.436 |
| Eye Corrosion: | 0.023 | Eye Irritation: | 0.937 |
| Respiratory Toxicity: | 0.821 |
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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 | ||
| ENC005230 |  |
0.511 | D07MUN |  |
0.281 | ||
| ENC002336 |  |
0.511 | D0FA2O |  |
0.261 | ||
| ENC003370 |  |
0.491 | D09EBS |  |
0.247 | ||
| ENC005802 |  |
0.419 | D0JO3U |  |
0.244 | ||
| ENC005334 |  |
0.417 | D06JGH |  |
0.242 | ||
| ENC001518 |  |
0.404 | D06GIP |  |
0.232 | ||
| ENC001359 |  |
0.392 | D02HWP |  |
0.226 | ||
| ENC001940 |  |
0.379 | D06AEB |  |
0.226 | ||
| ENC001445 |  |
0.377 | D0Y7PG |  |
0.221 | ||
| ENC001360 |  |
0.377 | D0C6DT |  |
0.216 | ||