Compound information
- Natural Products
- ZC279513
- Molecular Formula
- C12H8O4
- Molecular Weight
- 216.042258736 g/mol
- Structure
-
- IUPAC Name
- 1,4-dihydroxynaphthalene-2,3-dicarbaldehyde
- InChI
- InChI=1S/C12H8O4/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-6,15-16H
- InChI Key
- LOUSIFBWSKPXFF-UHFFFAOYSA-N
- SMILES
- O=Cc1c(C=O)c(O)c2ccccc2c1O
- Source
- ZINC000002519722
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.6 Å2 | LogP | 3.043 |
| LogS | -3.626 | LogD | 1.298 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.076 | Pgp substrate | 0.002 |
| HIA | 0.953 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -5.363 |
| MDCK | -4.754 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 94.648 |
| VD | 0.273 | Fu | 1.99 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.601 |
| CYP2A6 substrate | 0.667 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.472 | CYP2C19 substrate | 0.473 |
| CYP2C8 substrate | 0.682 | CYP2C9 inhibitor | 0.97 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.206 | CYP2E1 substrate | 0.409 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.461 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.659 | CL | 5.304 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.6 | Hepatotoxicity | 0.267 |
| Mutagenicity | 0.117 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.493 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.986 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.941 | Respiratory Toxicity | 0.965 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.868 | IGC50 | 4.381 |
| LC50FM | 5.291 | LC50DM | 5.8 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.047 | NR-AR-LBD | 0.954 |
| NR-AhR | 0.7 | NR-Aromatase | 0.156 |
| NR-ER | 0.551 | NR-ER-LBD | 0.721 |
| NR-PPAR-gamma | 0.986 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.843 | SR-HSE | 0.815 |
| SR-MMP | 0.986 | SR-p53 | 0.91 |
Similar covalent drugs
No similar covalent drugs found for this compound.