Compound information
- Natural Products
- ZC186575
- Molecular Formula
- C8H8O2S
- Molecular Weight
- 168.024500496 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-3-methylsulfanyl-benzaldehyde
- InChI
- InChI=1S/C8H8O2S/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
- InChI Key
- RLCCVYXEGMAEJW-UHFFFAOYSA-N
- SMILES
- CSc1cc(C=O)ccc1O
- Source
- ZINC000090556912
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 1.847 |
| LogS | -2.951 | LogD | 1.961 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.005 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.934 | Caco-2 | -4.929 |
| MDCK | -4.772 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.151 | PPB | 90.61 |
| VD | 1.331 | Fu | 1.212 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.595 |
| CYP2A6 substrate | 0.818 | CYP2B6 substrate | 0.622 |
| CYP2C19 inhibitor | 0.288 | CYP2C19 substrate | 0.591 |
| CYP2C8 substrate | 0.61 | CYP2C9 inhibitor | 0.164 |
| CYP2C9 substrate | 0.273 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.189 | CYP2E1 substrate | 0.935 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.075 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.924 | CL | 13.614 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.865 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.121 | Skin Sensitization | 0.773 |
| Carcinogenicity | 0.704 | Eye Corrosion | 0.991 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.902 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.603 | IGC50 | 3.539 |
| LC50FM | 4.727 | LC50DM | 5.176 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.134 | NR-AR-LBD | 0.317 |
| NR-AhR | 0.023 | NR-Aromatase | 0.05 |
| NR-ER | 0.614 | NR-ER-LBD | 0.605 |
| NR-PPAR-gamma | 0.697 | SR-ARE | 0.179 |
| SR-ATAD5 | 0.634 | SR-HSE | 0.329 |
| SR-MMP | 0.725 | SR-p53 | 0.629 |
Similar covalent drugs
No similar covalent drugs found for this compound.