Compound information
- Natural Products
- ZC2345545
- Molecular Formula
- C13H8Cl2O
- Molecular Weight
- 249.995220236 g/mol
- Structure
-
- IUPAC Name
- 3-(3,4-dichlorophenyl)benzaldehyde
- InChI
- InChI=1S/C13H8Cl2O/c14-12-5-4-11(7-13(12)15)10-3-1-2-9(6-10)8-16/h1-8H
- InChI Key
- IEQLUDRWODFAGL-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2ccc(Cl)c(Cl)c2)c1
- Source
- ZINC000004204233
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.781 |
| LogS | -5.631 | LogD | 3.639 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.108 | Pgp substrate | 0.014 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.969 | Caco-2 | -4.644 |
| MDCK | -4.684 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.082 | PPB | 97.128 |
| VD | 1.51 | Fu | 1.793 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.831 |
| CYP2A6 substrate | 0.806 | CYP2B6 substrate | 0.813 |
| CYP2C19 inhibitor | 0.902 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.605 |
| CYP2C9 substrate | 0.976 | CYP2D6 inhibitor | 0.224 |
| CYP2D6 substrate | 0.866 | CYP2E1 substrate | 0.976 |
| CYP3A4 inhibitor | 0.165 | CYP3A4 substrate | 0.944 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.229 | CL | 6.594 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.243 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.226 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.348 | Skin Sensitization | 0.909 |
| Carcinogenicity | 0.829 | Eye Corrosion | 0.423 |
| Eye Irritation | 0.944 | Respiratory Toxicity | 0.342 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.73 | IGC50 | 5.085 |
| LC50FM | 5.935 | LC50DM | 6.0 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.622 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.135 | NR-Aromatase | 0.204 |
| NR-ER | 0.772 | NR-ER-LBD | 0.658 |
| NR-PPAR-gamma | 0.842 | SR-ARE | 0.419 |
| SR-ATAD5 | 0.752 | SR-HSE | 0.16 |
| SR-MMP | 0.455 | SR-p53 | 0.758 |
Similar covalent drugs
No similar covalent drugs found for this compound.