Compound information
- Natural Products
- ZC734787
- Molecular Formula
- C11H9NO2
- Molecular Weight
- 187.063328528 g/mol
- Structure
-
- IUPAC Name
- 3-methoxyquinoline-4-carbaldehyde
- InChI
- InChI=1S/C11H9NO2/c1-14-11-6-12-10-5-3-2-4-8(10)9(11)7-13/h2-7H,1H3
- InChI Key
- IVAFLWWRUARNCT-UHFFFAOYSA-N
- SMILES
- COc1cnc2ccccc2c1C=O
- Source
- ZINC000146818984
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 39.19 Å2 | LogP | 1.75 |
| LogS | -2.074 | LogD | 1.868 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.01 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.967 | Caco-2 | -4.548 |
| MDCK | -4.668 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.573 | PPB | 73.855 |
| VD | 1.513 | Fu | 1.272 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.728 |
| CYP2A6 substrate | 0.761 | CYP2B6 substrate | 0.626 |
| CYP2C19 inhibitor | 0.653 | CYP2C19 substrate | 0.737 |
| CYP2C8 substrate | 0.622 | CYP2C9 inhibitor | 0.582 |
| CYP2C9 substrate | 0.106 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.736 | CYP2E1 substrate | 0.662 |
| CYP3A4 inhibitor | 0.117 | CYP3A4 substrate | 0.618 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.671 | CL | 8.578 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.359 | Hepatotoxicity | 0.613 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.207 | Skin Sensitization | 0.209 |
| Carcinogenicity | 0.667 | Eye Corrosion | 0.05 |
| Eye Irritation | 0.928 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.018 | IGC50 | 3.599 |
| LC50FM | 4.657 | LC50DM | 4.558 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.24 | NR-AR-LBD | 0.781 |
| NR-AhR | 0.799 | NR-Aromatase | 0.067 |
| NR-ER | 0.59 | NR-ER-LBD | 0.439 |
| NR-PPAR-gamma | 0.833 | SR-ARE | 0.188 |
| SR-ATAD5 | 0.763 | SR-HSE | 0.69 |
| SR-MMP | 0.322 | SR-p53 | 0.878 |
Similar covalent drugs
No similar covalent drugs found for this compound.