Compound information
- Natural Products
- ZC186844
- Molecular Formula
- C10H7NO2
- Molecular Weight
- 173.047678464 g/mol
- Structure
-
- IUPAC Name
- 7-hydroxyquinoline-8-carbaldehyde
- InChI
- InChI=1S/C10H7NO2/c12-6-8-9(13)4-3-7-2-1-5-11-10(7)8/h1-6,13H
- InChI Key
- USROEJBTXWQSKM-UHFFFAOYSA-N
- SMILES
- O=Cc1c(O)ccc2cccnc12
- Source
- ZINC000032501146
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.19 Å2 | LogP | 1.792 |
| LogS | -2.344 | LogD | 1.282 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.985 |
| F30 % | 0.849 | Caco-2 | -4.686 |
| MDCK | -4.714 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 83.398 |
| VD | 1.257 | Fu | 1.034 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.695 |
| CYP2A6 substrate | 0.797 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.294 | CYP2C19 substrate | 0.588 |
| CYP2C8 substrate | 0.648 | CYP2C9 inhibitor | 0.459 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.041 |
| CYP2D6 substrate | 0.483 | CYP2E1 substrate | 0.749 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.448 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.867 | CL | 11.63 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.088 |
| Mutagenicity | 0.356 | Rat Oral Acute Toxicity | 0.088 |
| FDAMDD | 0.136 | Skin Sensitization | 0.091 |
| Carcinogenicity | 0.656 | Eye Corrosion | 0.123 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.813 | IGC50 | 3.764 |
| LC50FM | 4.603 | LC50DM | 4.571 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.138 | NR-AR-LBD | 0.833 |
| NR-AhR | 0.907 | NR-Aromatase | 0.063 |
| NR-ER | 0.668 | NR-ER-LBD | 0.566 |
| NR-PPAR-gamma | 0.933 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.817 | SR-HSE | 0.871 |
| SR-MMP | 0.932 | SR-p53 | 0.892 |
Similar covalent drugs
No similar covalent drugs found for this compound.