Compound information
- Natural Products
- ZC771726
- Molecular Formula
- C14H12O4
- Molecular Weight
- 244.073558864 g/mol
- Structure
-
- IUPAC Name
- 2,3-dimethoxynaphthalene-1,4-dicarbaldehyde
- InChI
- InChI=1S/C14H12O4/c1-17-13-11(7-15)9-5-3-4-6-10(9)12(8-16)14(13)18-2/h3-8H,1-2H3
- InChI Key
- PDDNDIAEIOGORM-UHFFFAOYSA-N
- SMILES
- COc1c(OC)c(C=O)c2ccccc2c1C=O
- Source
- ZINC000220117913
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 2.234 |
| LogS | -2.44 | LogD | 1.796 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.98 | Caco-2 | -4.518 |
| MDCK | -4.726 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 90.996 |
| VD | 0.467 | Fu | 1.58 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.646 |
| CYP2A6 substrate | 0.628 | CYP2B6 substrate | 0.52 |
| CYP2C19 inhibitor | 0.481 | CYP2C19 substrate | 0.64 |
| CYP2C8 substrate | 0.574 | CYP2C9 inhibitor | 0.608 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.472 | CYP2E1 substrate | 0.447 |
| CYP3A4 inhibitor | 0.391 | CYP3A4 substrate | 0.85 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.608 | CL | 4.403 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.922 | Hepatotoxicity | 0.383 |
| Mutagenicity | 0.112 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.096 | Skin Sensitization | 0.843 |
| Carcinogenicity | 0.922 | Eye Corrosion | 0.029 |
| Eye Irritation | 0.899 | Respiratory Toxicity | 0.96 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.885 | IGC50 | 4.189 |
| LC50FM | 5.256 | LC50DM | 5.246 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.345 | NR-AR-LBD | 0.854 |
| NR-AhR | 0.342 | NR-Aromatase | 0.37 |
| NR-ER | 0.471 | NR-ER-LBD | 0.525 |
| NR-PPAR-gamma | 0.918 | SR-ARE | 0.232 |
| SR-ATAD5 | 0.808 | SR-HSE | 0.482 |
| SR-MMP | 0.656 | SR-p53 | 0.897 |
Similar covalent drugs
No similar covalent drugs found for this compound.