Compound information
- Natural Products
- ZC731576
- Molecular Formula
- C12H8O2
- Molecular Weight
- 184.052429496 g/mol
- Structure
-
- IUPAC Name
- naphthalene-1,4-dicarbaldehyde
- InChI
- InChI=1S/C12H8O2/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-8H
- InChI Key
- XUFLAVKRRLBIMV-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(C=O)c2ccccc12
- Source
- ZINC000002386134
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 | 2.552 |
| LogS | -3.26 | LogD | 2.131 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.97 | Caco-2 | -4.442 |
| MDCK | -4.474 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.89 | PPB | 64.949 |
| VD | 1.49 | Fu | 1.433 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.653 |
| CYP2A6 substrate | 0.774 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.702 | CYP2C19 substrate | 0.715 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.939 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.681 | CYP2E1 substrate | 0.793 |
| CYP3A4 inhibitor | 0.119 | CYP3A4 substrate | 0.918 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.517 | CL | 5.927 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.644 | Hepatotoxicity | 0.946 |
| Mutagenicity | 0.54 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.362 | Skin Sensitization | 0.835 |
| Carcinogenicity | 0.987 | Eye Corrosion | 0.946 |
| Eye Irritation | 0.994 | Respiratory Toxicity | 0.944 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.668 | IGC50 | 4.042 |
| LC50FM | 5.253 | LC50DM | 5.522 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.326 | NR-AR-LBD | 0.918 |
| NR-AhR | 0.81 | NR-Aromatase | 0.048 |
| NR-ER | 0.683 | NR-ER-LBD | 0.63 |
| NR-PPAR-gamma | 0.955 | SR-ARE | 0.295 |
| SR-ATAD5 | 0.841 | SR-HSE | 0.813 |
| SR-MMP | 0.94 | SR-p53 | 0.928 |
Similar covalent drugs
No similar covalent drugs found for this compound.