Compound information
- Natural Products
- ZC186762
- Molecular Formula
- C7H6OS
- Molecular Weight
- 138.013935812 g/mol
- Structure
-
- IUPAC Name
- 3-sulfanylbenzaldehyde
- InChI
- InChI=1S/C7H6OS/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
- InChI Key
- KWXVVLHKADHVRM-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(S)c1
- Source
- ZINC000034411739
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 | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.027 |
| LogS | -2.551 | LogD | 1.805 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.001 |
| HIA | 0.959 | F20 % | 0.988 |
| F30 % | 0.963 | Caco-2 | -4.521 |
| MDCK | -4.566 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.931 | PPB | 64.204 |
| VD | 0.844 | Fu | 0.254 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.906 | CYP1A2 substrate | 0.785 |
| CYP2A6 substrate | 0.889 | CYP2B6 substrate | 0.807 |
| CYP2C19 inhibitor | 0.526 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.668 | CYP2C9 inhibitor | 0.048 |
| CYP2C9 substrate | 0.107 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.87 | CYP2E1 substrate | 0.996 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.111 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.776 | CL | 9.143 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.129 | Skin Sensitization | 0.644 |
| Carcinogenicity | 0.334 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.802 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.281 | IGC50 | 3.384 |
| LC50FM | 4.282 | LC50DM | 5.063 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.076 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.007 | NR-Aromatase | 0.038 |
| NR-ER | 0.312 | NR-ER-LBD | 0.327 |
| NR-PPAR-gamma | 0.475 | SR-ARE | 0.039 |
| SR-ATAD5 | 0.656 | SR-HSE | 0.232 |
| SR-MMP | 0.013 | SR-p53 | 0.06 |
Similar covalent drugs
No similar covalent drugs found for this compound.