Compound information
- Natural Products
- NACP126299
- Molecular Formula
- C7H5ClO
- Molecular Weight
- 140.00289246 g/mol
- Structure
-
- IUPAC Name
- 3-chlorobenzaldehyde
- InChI
- InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H
- InChI Key
- SRWILAKSARHZPR-UHFFFAOYSA-N
- SMILES
- O=CC=1C=CC=C(Cl)C1
- CAS
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Benzoyl derivatives
- Source
- CNP0001454
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 9 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.317 |
| LogS | -2.469 | LogD | 2.307 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.07 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.978 | Caco-2 | -4.394 |
| MDCK | -4.536 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 68.746 |
| VD | 0.799 | Fu | 0.69 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.978 | CYP1A2 substrate | 0.803 |
| CYP2A6 substrate | 0.893 | CYP2B6 substrate | 0.811 |
| CYP2C19 inhibitor | 0.696 | CYP2C19 substrate | 0.771 |
| CYP2C8 substrate | 0.7 | CYP2C9 inhibitor | 0.06 |
| CYP2C9 substrate | 0.101 | CYP2D6 inhibitor | 0.205 |
| CYP2D6 substrate | 0.883 | CYP2E1 substrate | 0.997 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.164 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.677 | CL | 8.76 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.051 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.16 | Skin Sensitization | 0.036 |
| Carcinogenicity | 0.612 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.494 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.178 | IGC50 | 3.469 |
| LC50FM | 4.273 | LC50DM | 4.659 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.068 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.006 | NR-Aromatase | 0.041 |
| NR-ER | 0.226 | NR-ER-LBD | 0.302 |
| NR-PPAR-gamma | 0.292 | SR-ARE | 0.021 |
| SR-ATAD5 | 0.471 | SR-HSE | 0.061 |
| SR-MMP | 0.009 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.