Compound information
- Natural Products
- ZC193432
- Molecular Formula
- C9H10O3S
- Molecular Weight
- 198.03506518 g/mol
- Structure
-
- IUPAC Name
- 3-ethylsulfonylbenzaldehyde
- InChI
- InChI=1S/C9H10O3S/c1-2-13(11,12)9-5-3-4-8(6-9)7-10/h3-7H,2H2,1H3
- InChI Key
- MPJBQJZPGMLQCH-UHFFFAOYSA-N
- SMILES
- CCS(=O)(=O)c1cccc(C=O)c1
- Source
- ZINC000072209814
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| 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 | 1.04 |
| LogS | -2.339 | LogD | 0.718 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.034 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.979 | Caco-2 | -4.549 |
| MDCK | -5.454 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.923 | PPB | 73.128 |
| VD | 0.433 | Fu | 0.185 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.073 | CYP1A2 substrate | 0.606 |
| CYP2A6 substrate | 0.653 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.489 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.649 | CYP2C9 inhibitor | 0.088 |
| CYP2C9 substrate | 0.716 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.787 | CYP2E1 substrate | 0.78 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.555 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.633 | CL | 2.721 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.109 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.406 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.144 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.786 | IGC50 | 3.148 |
| LC50FM | 3.481 | LC50DM | 4.195 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.085 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.012 | NR-Aromatase | 0.052 |
| NR-ER | 0.24 | NR-ER-LBD | 0.265 |
| NR-PPAR-gamma | 0.324 | SR-ARE | 0.175 |
| SR-ATAD5 | 0.316 | SR-HSE | 0.051 |
| SR-MMP | 0.034 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.