Compound information
- Natural Products
- ZC728374
- Molecular Formula
- C12H8O2
- Molecular Weight
- 184.052429496 g/mol
- Structure
-
- IUPAC Name
- naphthalene-2,7-dicarbaldehyde
- InChI
- InChI=1S/C12H8O2/c13-7-9-1-3-11-4-2-10(8-14)6-12(11)5-9/h1-8H
- InChI Key
- WSPGRORDDACGQK-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2ccc(C=O)cc2c1
- Source
- ZINC000034562394
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 | 2.616 |
| LogS | -3.878 | LogD | 2.133 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.975 |
| F30 % | 0.921 | Caco-2 | -4.563 |
| MDCK | -4.697 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.863 | PPB | 51.729 |
| VD | 1.318 | Fu | 0.631 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.967 | CYP1A2 substrate | 0.801 |
| CYP2A6 substrate | 0.868 | CYP2B6 substrate | 0.757 |
| CYP2C19 inhibitor | 0.269 | CYP2C19 substrate | 0.757 |
| CYP2C8 substrate | 0.677 | CYP2C9 inhibitor | 0.116 |
| CYP2C9 substrate | 0.103 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.695 | CYP2E1 substrate | 0.988 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.463 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.584 | CL | 8.379 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.436 | Hepatotoxicity | 0.612 |
| Mutagenicity | 0.587 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.534 | Skin Sensitization | 0.35 |
| Carcinogenicity | 0.858 | Eye Corrosion | 0.696 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.791 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.324 | IGC50 | 3.928 |
| LC50FM | 5.164 | LC50DM | 5.161 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.133 | NR-AR-LBD | 0.398 |
| NR-AhR | 0.009 | NR-Aromatase | 0.046 |
| NR-ER | 0.708 | NR-ER-LBD | 0.531 |
| NR-PPAR-gamma | 0.796 | SR-ARE | 0.15 |
| SR-ATAD5 | 0.781 | SR-HSE | 0.086 |
| SR-MMP | 0.155 | SR-p53 | 0.829 |
Similar covalent drugs
No similar covalent drugs found for this compound.