Compound information
- Natural Products
- ZC404135
- Molecular Formula
- C12H8O4
- Molecular Weight
- 216.042258736 g/mol
- Structure
-
- IUPAC Name
- 2,6-dihydroxynaphthalene-1,5-dicarbaldehyde
- InChI
- InChI=1S/C12H8O4/c13-5-9-7-1-3-11(15)10(6-14)8(7)2-4-12(9)16/h1-6,15-16H
- InChI Key
- FYLYHNXYIWQPDE-UHFFFAOYSA-N
- SMILES
- O=Cc1c(O)ccc2c(C=O)c(O)ccc12
- Source
- ZINC000001715286
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 | 2.781 |
| LogS | -3.723 | LogD | 1.892 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.035 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.946 | Caco-2 | -4.828 |
| MDCK | -4.899 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 90.438 |
| VD | 0.552 | Fu | 1.746 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.608 |
| CYP2A6 substrate | 0.71 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.468 | CYP2C19 substrate | 0.551 |
| CYP2C8 substrate | 0.697 | CYP2C9 inhibitor | 0.974 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.107 |
| CYP2D6 substrate | 0.398 | CYP2E1 substrate | 0.464 |
| CYP3A4 inhibitor | 0.129 | CYP3A4 substrate | 0.223 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.898 | CL | 10.542 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.348 | Hepatotoxicity | 0.311 |
| Mutagenicity | 0.154 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.288 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.978 | Eye Corrosion | 0.368 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.589 | IGC50 | 4.443 |
| LC50FM | 5.389 | LC50DM | 5.591 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.138 | NR-AR-LBD | 0.975 |
| NR-AhR | 0.617 | NR-Aromatase | 0.177 |
| NR-ER | 0.663 | NR-ER-LBD | 0.799 |
| NR-PPAR-gamma | 0.977 | SR-ARE | 0.893 |
| SR-ATAD5 | 0.894 | SR-HSE | 0.881 |
| SR-MMP | 0.986 | SR-p53 | 0.929 |
Similar covalent drugs
No similar covalent drugs found for this compound.