Compound information
- Natural Products
- ZC179628
- Molecular Formula
- C8H6O2
- Molecular Weight
- 134.036779432 g/mol
- Structure
-
- IUPAC Name
- benzene-1,3-dicarbaldehyde
- InChI
- InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H
- InChI Key
- IZALUMVGBVKPJD-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(C=O)c1
- Source
- ZINC000000005774
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| 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 | 1.28 |
| LogS | -2.273 | LogD | 1.042 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.99 |
| F30 % | 0.956 | Caco-2 | -4.486 |
| MDCK | -4.627 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 47.727 |
| VD | 0.91 | Fu | 0.315 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.765 | CYP1A2 substrate | 0.686 |
| CYP2A6 substrate | 0.865 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.308 | CYP2C19 substrate | 0.569 |
| CYP2C8 substrate | 0.556 | CYP2C9 inhibitor | 0.057 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.387 | CYP2E1 substrate | 0.991 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.135 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.798 | CL | 8.828 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.124 | Hepatotoxicity | 0.884 |
| Mutagenicity | 0.234 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.305 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.689 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.992 | Respiratory Toxicity | 0.868 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.18 | IGC50 | 3.346 |
| LC50FM | 4.472 | LC50DM | 4.812 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.072 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.005 | NR-Aromatase | 0.049 |
| NR-ER | 0.233 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.361 | SR-ARE | 0.047 |
| SR-ATAD5 | 0.597 | SR-HSE | 0.048 |
| SR-MMP | 0.012 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.