Compound information
- Natural Products
- ZC727786
- Molecular Formula
- C11H8O2
- Molecular Weight
- 172.052429496 g/mol
- Structure
-
- IUPAC Name
- 3-hydroxynaphthalene-2-carbaldehyde
- InChI
- InChI=1S/C11H8O2/c12-7-10-5-8-3-1-2-4-9(8)6-11(10)13/h1-7,13H
- InChI Key
- QCUNDLUTTXSPFM-UHFFFAOYSA-N
- SMILES
- O=Cc1cc2ccccc2cc1O
- Source
- ZINC000001763323
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 | 3.003 |
| LogS | -3.105 | LogD | 2.483 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.906 | Caco-2 | -4.642 |
| MDCK | -4.624 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.103 | PPB | 86.534 |
| VD | 1.326 | Fu | 1.291 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.709 |
| CYP2A6 substrate | 0.81 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.437 | CYP2C19 substrate | 0.597 |
| CYP2C8 substrate | 0.643 | CYP2C9 inhibitor | 0.277 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.151 |
| CYP2D6 substrate | 0.218 | CYP2E1 substrate | 0.934 |
| CYP3A4 inhibitor | 0.034 | CYP3A4 substrate | 0.264 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.904 | CL | 12.853 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.318 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.238 | Skin Sensitization | 0.043 |
| Carcinogenicity | 0.744 | Eye Corrosion | 0.57 |
| Eye Irritation | 0.994 | Respiratory Toxicity | 0.917 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.635 | IGC50 | 3.933 |
| LC50FM | 4.952 | LC50DM | 5.21 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.232 | NR-AR-LBD | 0.613 |
| NR-AhR | 0.841 | NR-Aromatase | 0.055 |
| NR-ER | 0.783 | NR-ER-LBD | 0.617 |
| NR-PPAR-gamma | 0.911 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.774 | SR-HSE | 0.764 |
| SR-MMP | 0.958 | SR-p53 | 0.849 |
Similar covalent drugs
No similar covalent drugs found for this compound.