Compound information
- Natural Products
- ZC192623
- Molecular Formula
- C10H7NO2
- Molecular Weight
- 173.047678464 g/mol
- Structure
-
- IUPAC Name
- 6-hydroxyquinoline-5-carbaldehyde
- InChI
- InChI=1S/C10H7NO2/c12-6-8-7-2-1-5-11-9(7)3-4-10(8)13/h1-6,13H
- InChI Key
- TUVJXIJXRIXXMI-UHFFFAOYSA-N
- SMILES
- O=Cc1c(O)ccc2ncccc12
- Source
- ZINC000032501143
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 | 1.648 |
| LogS | -2.096 | LogD | 1.098 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.006 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.945 | Caco-2 | -4.712 |
| MDCK | -4.75 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.029 | PPB | 76.197 |
| VD | 1.355 | Fu | 0.97 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.685 |
| CYP2A6 substrate | 0.774 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.388 | CYP2C19 substrate | 0.601 |
| CYP2C8 substrate | 0.644 | CYP2C9 inhibitor | 0.729 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.579 | CYP2E1 substrate | 0.694 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 0.482 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.865 | CL | 11.177 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.053 |
| Mutagenicity | 0.079 | Rat Oral Acute Toxicity | 0.085 |
| FDAMDD | 0.143 | Skin Sensitization | 0.196 |
| Carcinogenicity | 0.474 | Eye Corrosion | 0.042 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.983 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.644 | IGC50 | 3.74 |
| LC50FM | 4.362 | LC50DM | 4.603 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.847 |
| NR-AhR | 0.929 | NR-Aromatase | 0.072 |
| NR-ER | 0.667 | NR-ER-LBD | 0.614 |
| NR-PPAR-gamma | 0.932 | SR-ARE | 0.872 |
| SR-ATAD5 | 0.816 | SR-HSE | 0.894 |
| SR-MMP | 0.931 | SR-p53 | 0.885 |
Similar covalent drugs
No similar covalent drugs found for this compound.