Compound information
- Natural Products
- ZC726452
- Molecular Formula
- C8H7ClO
- Molecular Weight
- 154.018542524 g/mol
- Structure
-
- IUPAC Name
- 3-(chloromethyl)benzaldehyde
- InChI
- InChI=1S/C8H7ClO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H,5H2
- InChI Key
- GPNAKRWHQNYWMY-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(CCl)c1
- Source
- ZINC000088189728
Warheads
- 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 | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.146 |
| LogS | -2.777 | LogD | 1.942 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.975 | Caco-2 | -4.466 |
| MDCK | -4.615 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 78.05 |
| VD | 1.02 | Fu | 0.397 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.936 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.893 | CYP2B6 substrate | 0.819 |
| CYP2C19 inhibitor | 0.822 | CYP2C19 substrate | 0.754 |
| CYP2C8 substrate | 0.681 | CYP2C9 inhibitor | 0.089 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.284 |
| CYP2D6 substrate | 0.843 | CYP2E1 substrate | 0.985 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.176 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.713 | CL | 10.331 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.132 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.213 | Skin Sensitization | 0.629 |
| Carcinogenicity | 0.072 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.993 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.146 | IGC50 | 3.086 |
| LC50FM | 4.343 | LC50DM | 4.419 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.099 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.005 | NR-Aromatase | 0.039 |
| NR-ER | 0.242 | NR-ER-LBD | 0.34 |
| NR-PPAR-gamma | 0.423 | SR-ARE | 0.086 |
| SR-ATAD5 | 0.651 | SR-HSE | 0.071 |
| SR-MMP | 0.009 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.