Compound information
- Natural Products
- ZC729471
- Molecular Formula
- C9H7ClO2
- Molecular Weight
- 182.013457144 g/mol
- Structure
-
- IUPAC Name
- 3-(4-chlorophenyl)-3-oxo-propanal
- InChI
- InChI=1S/C9H7ClO2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,6H,5H2
- InChI Key
- OQUIKKDRNCXZTQ-UHFFFAOYSA-N
- SMILES
- O=CCC(=O)c1ccc(Cl)cc1
- Source
- ZINC000100075132
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.666 |
| LogS | -2.771 | LogD | 1.475 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.249 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.975 | Caco-2 | -4.386 |
| MDCK | -4.436 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 45.226 |
| VD | 1.439 | Fu | 0.572 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.521 |
| CYP2A6 substrate | 0.682 | CYP2B6 substrate | 0.568 |
| CYP2C19 inhibitor | 0.434 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.763 | CYP2C9 inhibitor | 0.171 |
| CYP2C9 substrate | 0.184 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.545 | CYP2E1 substrate | 0.507 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.103 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.852 | CL | 6.631 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.076 | Rat Oral Acute Toxicity | 0.21 |
| FDAMDD | 0.124 | Skin Sensitization | 0.686 |
| Carcinogenicity | 0.297 | Eye Corrosion | 0.497 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.165 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.516 | IGC50 | 3.839 |
| LC50FM | 4.392 | LC50DM | 4.223 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.159 | NR-AR-LBD | 0.306 |
| NR-AhR | 0.099 | NR-Aromatase | 0.04 |
| NR-ER | 0.588 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.708 | SR-ARE | 0.069 |
| SR-ATAD5 | 0.606 | SR-HSE | 0.107 |
| SR-MMP | 0.025 | SR-p53 | 0.35 |
Similar covalent drugs
No similar covalent drugs found for this compound.