Compound information
- Natural Products
- ZC254243
- Molecular Formula
- C12H8O4
- Molecular Weight
- 216.042258736 g/mol
- Structure
-
- IUPAC Name
- 2,3-dihydroxynaphthalene-1,4-dicarbaldehyde
- InChI
- InChI=1S/C12H8O4/c13-5-9-7-3-1-2-4-8(7)10(6-14)12(16)11(9)15/h1-6,15-16H
- InChI Key
- NJAASVGCSYYWPZ-UHFFFAOYSA-N
- SMILES
- O=Cc1c(O)c(O)c(C=O)c2ccccc12
- Source
- ZINC000016697837
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 | 2.532 |
| LogS | -3.349 | LogD | 1.079 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.003 |
| HIA | 0.953 | F20 % | 0.993 |
| F30 % | 0.977 | Caco-2 | -5.085 |
| MDCK | -4.596 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 94.335 |
| VD | 0.245 | Fu | 1.954 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.579 |
| CYP2A6 substrate | 0.687 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.439 | CYP2C19 substrate | 0.476 |
| CYP2C8 substrate | 0.688 | CYP2C9 inhibitor | 0.932 |
| CYP2C9 substrate | 0.008 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.211 | CYP2E1 substrate | 0.426 |
| CYP3A4 inhibitor | 0.063 | CYP3A4 substrate | 0.379 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.854 | CL | 7.831 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.508 | Hepatotoxicity | 0.329 |
| Mutagenicity | 0.164 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.426 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.979 | Eye Corrosion | 0.035 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.969 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.829 | IGC50 | 4.387 |
| LC50FM | 5.253 | LC50DM | 5.897 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.056 | NR-AR-LBD | 0.96 |
| NR-AhR | 0.705 | NR-Aromatase | 0.138 |
| NR-ER | 0.555 | NR-ER-LBD | 0.733 |
| NR-PPAR-gamma | 0.978 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.839 | SR-HSE | 0.827 |
| SR-MMP | 0.971 | SR-p53 | 0.903 |
Similar covalent drugs
No similar covalent drugs found for this compound.