Compound information
- Natural Products
- ZC732844
- Molecular Formula
- C12H8O2
- Molecular Weight
- 184.052429496 g/mol
- Structure
-
- IUPAC Name
- naphthalene-2,6-dicarbaldehyde
- InChI
- InChI=1S/C12H8O2/c13-7-9-1-3-11-6-10(8-14)2-4-12(11)5-9/h1-8H
- InChI Key
- IQDQMRZGMILNMQ-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2cc(C=O)ccc2c1
- Source
- ZINC000000330127
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 | 2.621 |
| LogS | -3.911 | LogD | 2.148 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.951 | Caco-2 | -4.591 |
| MDCK | -4.696 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.836 | PPB | 51.616 |
| VD | 1.318 | Fu | 0.635 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.967 | CYP1A2 substrate | 0.786 |
| CYP2A6 substrate | 0.884 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.236 | CYP2C19 substrate | 0.689 |
| CYP2C8 substrate | 0.682 | CYP2C9 inhibitor | 0.147 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.559 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.455 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.582 | CL | 8.484 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.459 | Hepatotoxicity | 0.563 |
| Mutagenicity | 0.611 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.484 | Skin Sensitization | 0.357 |
| Carcinogenicity | 0.87 | Eye Corrosion | 0.602 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.807 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.332 | IGC50 | 3.928 |
| LC50FM | 5.177 | LC50DM | 5.172 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.132 | NR-AR-LBD | 0.403 |
| NR-AhR | 0.009 | NR-Aromatase | 0.046 |
| NR-ER | 0.709 | NR-ER-LBD | 0.529 |
| NR-PPAR-gamma | 0.796 | SR-ARE | 0.155 |
| SR-ATAD5 | 0.779 | SR-HSE | 0.086 |
| SR-MMP | 0.159 | SR-p53 | 0.832 |
Similar covalent drugs
No similar covalent drugs found for this compound.