Compound information
- Natural Products
- ZC728923
- Molecular Formula
- C11H8O2
- Molecular Weight
- 172.052429496 g/mol
- Structure
-
- IUPAC Name
- 6-hydroxynaphthalene-2-carbaldehyde
- InChI
- InChI=1S/C11H8O2/c12-7-8-1-2-10-6-11(13)4-3-9(10)5-8/h1-7,13H
- InChI Key
- PRYNJOJHKYNLIS-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2cc(O)ccc2c1
- Source
- ZINC000002585500
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 | 2.44 |
| LogS | -3.084 | LogD | 2.463 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.012 |
| HIA | 0.963 | F20 % | 0.673 |
| F30 % | 0.84 | Caco-2 | -4.698 |
| MDCK | -5.031 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 48.276 |
| VD | 1.372 | Fu | 0.49 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.787 |
| CYP2A6 substrate | 0.841 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.371 | CYP2C19 substrate | 0.579 |
| CYP2C8 substrate | 0.689 | CYP2C9 inhibitor | 0.14 |
| CYP2C9 substrate | 0.256 | CYP2D6 inhibitor | 0.289 |
| CYP2D6 substrate | 0.472 | CYP2E1 substrate | 0.963 |
| CYP3A4 inhibitor | 0.158 | CYP3A4 substrate | 0.141 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.946 | CL | 14.736 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.05 | Hepatotoxicity | 0.271 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.244 | Skin Sensitization | 0.037 |
| Carcinogenicity | 0.726 | Eye Corrosion | 0.581 |
| Eye Irritation | 0.993 | Respiratory Toxicity | 0.736 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.683 | IGC50 | 3.742 |
| LC50FM | 4.713 | LC50DM | 5.047 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.191 | NR-AR-LBD | 0.435 |
| NR-AhR | 0.3 | NR-Aromatase | 0.047 |
| NR-ER | 0.883 | NR-ER-LBD | 0.784 |
| NR-PPAR-gamma | 0.819 | SR-ARE | 0.732 |
| SR-ATAD5 | 0.747 | SR-HSE | 0.402 |
| SR-MMP | 0.889 | SR-p53 | 0.847 |
Similar covalent drugs
No similar covalent drugs found for this compound.