NPs Basic Information
|
Name |
Methyl 8-(3-methoxy-3-methylbutyl)-2-methylquinoline-4-carboxylate
|
| Molecular Formula | C18H23NO3 | |
| IUPAC Name* |
methyl 8-(3-methoxy-3-methylbutyl)-2-methylquinoline-4-carboxylate
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|
| SMILES |
CC1=NC2=C(C=CC=C2C(=C1)C(=O)OC)CCC(C)(C)OC
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|
| InChI |
InChI=1S/C18H23NO3/c1-12-11-15(17(20)21-4)14-8-6-7-13(16(14)19-12)9-10-18(2,3)22-5/h6-8,11H,9-10H2,1-5H3
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|
| InChIKey |
CNQOOEVGHXHNPR-UHFFFAOYSA-N
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|
| Synonyms |
CHEMBL1762796; methyl 8-(3-methoxy-3-methylbutyl)-2-methylquinoline-4-carboxylate
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|
| CAS | NA | |
| PubChem CID | 52917994 | |
| ChEMBL ID | CHEMBL1762796 |
*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: | 301.4 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 48.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.769 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.577 | MDCK Permeability: | 0.00002030 |
| Pgp-inhibitor: | 0.99 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.054 |
| 30% Bioavailability (F30%): | 0.477 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.812 | Plasma Protein Binding (PPB): | 94.90% |
| Volume Distribution (VD): | 0.428 | Fu: | 3.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.886 | CYP1A2-substrate: | 0.952 |
| CYP2C19-inhibitor: | 0.569 | CYP2C19-substrate: | 0.783 |
| CYP2C9-inhibitor: | 0.36 | CYP2C9-substrate: | 0.84 |
| CYP2D6-inhibitor: | 0.213 | CYP2D6-substrate: | 0.869 |
| CYP3A4-inhibitor: | 0.295 | CYP3A4-substrate: | 0.38 |
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ADMET: Excretion
| Clearance (CL): | 5.56 | Half-life (T1/2): | 0.303 |
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ADMET: Toxicity
| hERG Blockers: | 0.144 | Human Hepatotoxicity (H-HT): | 0.112 |
| Drug-inuced Liver Injury (DILI): | 0.455 | AMES Toxicity: | 0.108 |
| Rat Oral Acute Toxicity: | 0.06 | Maximum Recommended Daily Dose: | 0.047 |
| Skin Sensitization: | 0.232 | Carcinogencity: | 0.24 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.16 |
| Respiratory Toxicity: | 0.92 |
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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 | ||
| ENC004181 |  |
0.318 | D0A1DH |  |
0.287 | ||
| ENC003543 |  |
0.315 | D0H5MB |  |
0.287 | ||
| ENC001345 |  |
0.311 | D05VIX |  |
0.286 | ||
| ENC001389 |  |
0.308 | D0Z7KE |  |
0.276 | ||
| ENC000299 |  |
0.307 | D0AN7B |  |
0.271 | ||
| ENC003548 |  |
0.299 | D04OSE |  |
0.270 | ||
| ENC001804 |  |
0.298 | D0WN0U |  |
0.270 | ||
| ENC000823 |  |
0.297 | D0X5ZI |  |
0.264 | ||
| ENC002106 |  |
0.297 | D07JGT |  |
0.262 | ||
| ENC004956 |  |
0.295 | D0S5CU |  |
0.262 | ||