Compound information
- Natural Products
- ZC732640
- Molecular Formula
- C11H9NO2
- Molecular Weight
- 187.063328528 g/mol
- Structure
-
- IUPAC Name
- 6-methoxyquinoline-5-carbaldehyde
- InChI
- InChI=1S/C11H9NO2/c1-14-11-5-4-10-8(9(11)7-13)3-2-6-12-10/h2-7H,1H3
- InChI Key
- PZUATWYOXFZFIX-UHFFFAOYSA-N
- SMILES
- COc1ccc2ncccc2c1C=O
- Source
- ZINC000020418242
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 | 1.536 |
| LogS | -1.842 | LogD | 1.466 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.015 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.967 | Caco-2 | -4.578 |
| MDCK | -4.733 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.655 | PPB | 68.46 |
| VD | 1.459 | Fu | 1.049 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.719 |
| CYP2A6 substrate | 0.757 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.713 | CYP2C19 substrate | 0.75 |
| CYP2C8 substrate | 0.616 | CYP2C9 inhibitor | 0.597 |
| CYP2C9 substrate | 0.166 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.767 | CYP2E1 substrate | 0.674 |
| CYP3A4 inhibitor | 0.242 | CYP3A4 substrate | 0.588 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.686 | CL | 7.844 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.099 | Hepatotoxicity | 0.7 |
| Mutagenicity | 0.282 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.191 | Skin Sensitization | 0.334 |
| Carcinogenicity | 0.227 | Eye Corrosion | 0.114 |
| Eye Irritation | 0.948 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.682 | IGC50 | 3.387 |
| LC50FM | 4.351 | LC50DM | 3.862 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.268 | NR-AR-LBD | 0.787 |
| NR-AhR | 0.883 | NR-Aromatase | 0.067 |
| NR-ER | 0.632 | NR-ER-LBD | 0.465 |
| NR-PPAR-gamma | 0.843 | SR-ARE | 0.216 |
| SR-ATAD5 | 0.775 | SR-HSE | 0.793 |
| SR-MMP | 0.341 | SR-p53 | 0.881 |
Similar covalent drugs
No similar covalent drugs found for this compound.