Compound information
- Natural Products
- ZC727949
- Molecular Formula
- C8H8OS
- Molecular Weight
- 152.029585876 g/mol
- Structure
-
- IUPAC Name
- 3-methylsulfanylbenzaldehyde
- InChI
- InChI=1S/C8H8OS/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
- InChI Key
- XJNCVVVHUWTVCB-UHFFFAOYSA-N
- SMILES
- CSc1cccc(C=O)c1
- Source
- ZINC000019088190
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 | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.251 |
| LogS | -2.907 | LogD | 2.449 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.122 | Pgp substrate | 0.008 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.687 |
| MDCK | -4.558 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.933 | PPB | 92.249 |
| VD | 0.944 | Fu | 0.963 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.745 |
| CYP2A6 substrate | 0.872 | CYP2B6 substrate | 0.792 |
| CYP2C19 inhibitor | 0.823 | CYP2C19 substrate | 0.721 |
| CYP2C8 substrate | 0.657 | CYP2C9 inhibitor | 0.069 |
| CYP2C9 substrate | 0.222 | CYP2D6 inhibitor | 0.04 |
| CYP2D6 substrate | 0.719 | CYP2E1 substrate | 0.993 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.123 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.723 | CL | 9.527 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.174 | Skin Sensitization | 0.857 |
| Carcinogenicity | 0.243 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.992 | Respiratory Toxicity | 0.833 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.403 | IGC50 | 3.281 |
| LC50FM | 4.452 | LC50DM | 5.249 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.088 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.006 | NR-Aromatase | 0.038 |
| NR-ER | 0.317 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.261 | SR-ARE | 0.027 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.063 |
| SR-MMP | 0.01 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.