Compound information
- Natural Products
- ZC734779
- Molecular Formula
- C11H8O2
- Molecular Weight
- 172.052429496 g/mol
- Structure
-
- IUPAC Name
- 8-hydroxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C11H8O2/c12-7-9-5-1-3-8-4-2-6-10(13)11(8)9/h1-7,13H
- InChI Key
- ZEUYQHCPNSUTRG-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc2cccc(O)c12
- Source
- ZINC000038887374
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 2.732 |
| LogS | -2.796 | LogD | 2.445 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.979 |
| F30 % | 0.872 | Caco-2 | -4.515 |
| MDCK | -4.567 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.193 | PPB | 80.723 |
| VD | 1.183 | Fu | 1.309 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.845 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.782 | CYP2C19 substrate | 0.592 |
| CYP2C8 substrate | 0.63 | CYP2C9 inhibitor | 0.17 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.788 |
| CYP2D6 substrate | 0.273 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.423 | CYP3A4 substrate | 0.113 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.868 | CL | 12.149 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.07 | Hepatotoxicity | 0.962 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.276 | Skin Sensitization | 0.135 |
| Carcinogenicity | 0.656 | Eye Corrosion | 0.917 |
| Eye Irritation | 0.993 | Respiratory Toxicity | 0.922 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.898 | IGC50 | 3.703 |
| LC50FM | 4.811 | LC50DM | 5.166 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.161 | NR-AR-LBD | 0.672 |
| NR-AhR | 0.83 | NR-Aromatase | 0.062 |
| NR-ER | 0.733 | NR-ER-LBD | 0.565 |
| NR-PPAR-gamma | 0.915 | SR-ARE | 0.886 |
| SR-ATAD5 | 0.747 | SR-HSE | 0.585 |
| SR-MMP | 0.946 | SR-p53 | 0.833 |
Similar covalent drugs
No similar covalent drugs found for this compound.