Compound information
- Natural Products
- ZC731852
- Molecular Formula
- C12H8O2
- Molecular Weight
- 184.052429496 g/mol
- Structure
-
- IUPAC Name
- naphthalene-1,3-dicarbaldehyde
- InChI
- InChI=1S/C12H8O2/c13-7-9-5-10-3-1-2-4-12(10)11(6-9)8-14/h1-8H
- InChI Key
- MKCWDCITCTYJFW-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(C=O)c2ccccc2c1
- Source
- ZINC000034133202
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.634 |
| LogS | -3.316 | LogD | 2.162 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.953 | Caco-2 | -4.53 |
| MDCK | -4.686 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.955 | PPB | 60.73 |
| VD | 1.464 | Fu | 0.955 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.791 |
| CYP2A6 substrate | 0.826 | CYP2B6 substrate | 0.77 |
| CYP2C19 inhibitor | 0.52 | CYP2C19 substrate | 0.752 |
| CYP2C8 substrate | 0.639 | CYP2C9 inhibitor | 0.197 |
| CYP2C9 substrate | 0.1 | CYP2D6 inhibitor | 0.047 |
| CYP2D6 substrate | 0.515 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.04 | CYP3A4 substrate | 0.394 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.679 | CL | 7.258 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.492 | Hepatotoxicity | 0.873 |
| Mutagenicity | 0.5 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.526 | Skin Sensitization | 0.541 |
| Carcinogenicity | 0.856 | Eye Corrosion | 0.961 |
| Eye Irritation | 0.993 | Respiratory Toxicity | 0.85 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.261 | IGC50 | 3.882 |
| LC50FM | 5.044 | LC50DM | 5.418 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.311 | NR-AR-LBD | 0.744 |
| NR-AhR | 0.069 | NR-Aromatase | 0.054 |
| NR-ER | 0.713 | NR-ER-LBD | 0.511 |
| NR-PPAR-gamma | 0.915 | SR-ARE | 0.312 |
| SR-ATAD5 | 0.801 | SR-HSE | 0.224 |
| SR-MMP | 0.847 | SR-p53 | 0.883 |
Similar covalent drugs
No similar covalent drugs found for this compound.