Compound information
- Natural Products
- ZC726910
- Molecular Formula
- C11H8O2
- Molecular Weight
- 172.052429496 g/mol
- Structure
-
- IUPAC Name
- 1-hydroxynaphthalene-2-carbaldehyde
- InChI
- InChI=1S/C11H8O2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-7,13H
- InChI Key
- OITQDWKMIPXGFL-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2ccccc2c1O
- Source
- ZINC000000967822
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 | 2.939 |
| LogS | -3.54 | LogD | 2.193 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.005 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.956 | Caco-2 | -4.627 |
| MDCK | -4.62 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.122 | PPB | 90.591 |
| VD | 1.285 | Fu | 1.565 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.691 |
| CYP2A6 substrate | 0.788 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.488 | CYP2C19 substrate | 0.655 |
| CYP2C8 substrate | 0.7 | CYP2C9 inhibitor | 0.524 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.468 | CYP2E1 substrate | 0.904 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.696 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.785 | CL | 10.271 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.12 | Hepatotoxicity | 0.417 |
| Mutagenicity | 0.039 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.139 | Skin Sensitization | 0.155 |
| Carcinogenicity | 0.968 | Eye Corrosion | 0.19 |
| Eye Irritation | 0.992 | Respiratory Toxicity | 0.965 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.961 | IGC50 | 3.573 |
| LC50FM | 4.922 | LC50DM | 5.095 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.72 |
| NR-AhR | 0.897 | NR-Aromatase | 0.053 |
| NR-ER | 0.738 | NR-ER-LBD | 0.606 |
| NR-PPAR-gamma | 0.942 | SR-ARE | 0.858 |
| SR-ATAD5 | 0.808 | SR-HSE | 0.827 |
| SR-MMP | 0.958 | SR-p53 | 0.875 |
Similar covalent drugs
No similar covalent drugs found for this compound.