Compound information
- Natural Products
- ZC766285
- Molecular Formula
- C13H10O3S
- Molecular Weight
- 246.03506518 g/mol
- Structure
-
- IUPAC Name
- 4-(benzenesulfonyl)benzaldehyde
- InChI
- InChI=1S/C13H10O3S/c14-10-11-6-8-13(9-7-11)17(15,16)12-4-2-1-3-5-12/h1-10H
- InChI Key
- OFZOVFCBBFJMNV-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(S(=O)(=O)c2ccccc2)cc1
- Source
- ZINC000015443544
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 51.21 Å2 | LogP | 2.299 |
| LogS | -3.182 | LogD | 2.168 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.026 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.967 | Caco-2 | -4.694 |
| MDCK | -4.57 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.436 | PPB | 66.312 |
| VD | 0.927 | Fu | 1.348 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.601 |
| CYP2A6 substrate | 0.552 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.471 | CYP2C19 substrate | 0.918 |
| CYP2C8 substrate | 0.864 | CYP2C9 inhibitor | 0.162 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.716 | CYP2E1 substrate | 0.989 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.971 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.132 | CL | 0.597 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.709 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.138 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.339 | Eye Corrosion | 0.025 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.03 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.771 | IGC50 | 3.896 |
| LC50FM | 3.753 | LC50DM | 4.643 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.135 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.017 | NR-Aromatase | 0.16 |
| NR-ER | 0.196 | NR-ER-LBD | 0.279 |
| NR-PPAR-gamma | 0.353 | SR-ARE | 0.068 |
| SR-ATAD5 | 0.235 | SR-HSE | 0.033 |
| SR-MMP | 0.177 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.