Compound information
- Natural Products
- ZC2038524
- Molecular Formula
- C13H9ClO
- Molecular Weight
- 216.034192588 g/mol
- Structure
-
- IUPAC Name
- 3-(3-chlorophenyl)benzaldehyde
- InChI
- InChI=1S/C13H9ClO/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15/h1-9H
- InChI Key
- XAQURWBRLRLXGT-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2cccc(Cl)c2)c1
- Source
- ZINC000001257514
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| 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 | 4.205 |
| LogS | -4.669 | LogD | 3.675 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.079 | Pgp substrate | 0.319 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.98 | Caco-2 | -4.507 |
| MDCK | -4.606 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.211 | PPB | 93.754 |
| VD | 0.733 | Fu | 1.625 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.859 |
| CYP2A6 substrate | 0.598 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.889 | CYP2C19 substrate | 0.901 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.55 |
| CYP2C9 substrate | 0.417 | CYP2D6 inhibitor | 0.385 |
| CYP2D6 substrate | 0.918 | CYP2E1 substrate | 0.993 |
| CYP3A4 inhibitor | 0.184 | CYP3A4 substrate | 0.703 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.417 | CL | 7.236 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.105 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.082 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.32 | Skin Sensitization | 0.077 |
| Carcinogenicity | 0.734 | Eye Corrosion | 0.381 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.102 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.888 | IGC50 | 4.5 |
| LC50FM | 5.481 | LC50DM | 5.804 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.368 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.01 | NR-Aromatase | 0.046 |
| NR-ER | 0.719 | NR-ER-LBD | 0.49 |
| NR-PPAR-gamma | 0.804 | SR-ARE | 0.142 |
| SR-ATAD5 | 0.694 | SR-HSE | 0.09 |
| SR-MMP | 0.214 | SR-p53 | 0.382 |
Similar covalent drugs
No similar covalent drugs found for this compound.