Compound information
- Natural Products
- ZC1066118
- Molecular Formula
- C9H10OS
- Molecular Weight
- 166.04523594 g/mol
- Structure
-
- IUPAC Name
- 3-ethylsulfanylbenzaldehyde
- InChI
- InChI=1S/C9H10OS/c1-2-11-9-5-3-4-8(6-9)7-10/h3-7H,2H2,1H3
- InChI Key
- LDHDZAYFYCZTCL-UHFFFAOYSA-N
- SMILES
- CCSc1cccc(C=O)c1
- Source
- ZINC000039390998
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.725 |
| LogS | -3.089 | LogD | 2.797 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.041 |
| HIA | 0.959 | F20 % | 0.989 |
| F30 % | 0.964 | Caco-2 | -4.559 |
| MDCK | -4.527 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.959 | PPB | 75.787 |
| VD | 1.283 | Fu | 0.603 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.762 |
| CYP2A6 substrate | 0.891 | CYP2B6 substrate | 0.789 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.775 |
| CYP2C8 substrate | 0.66 | CYP2C9 inhibitor | 0.082 |
| CYP2C9 substrate | 0.573 | CYP2D6 inhibitor | 0.089 |
| CYP2D6 substrate | 0.752 | CYP2E1 substrate | 0.99 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.408 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.757 | CL | 9.733 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.059 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.195 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.421 | Eye Corrosion | 0.993 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.831 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.518 | IGC50 | 3.358 |
| LC50FM | 4.495 | LC50DM | 5.423 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.08 | NR-AR-LBD | 0.186 |
| NR-AhR | 0.006 | NR-Aromatase | 0.037 |
| NR-ER | 0.394 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.324 | SR-ARE | 0.021 |
| SR-ATAD5 | 0.521 | SR-HSE | 0.093 |
| SR-MMP | 0.019 | SR-p53 | 0.131 |
Similar covalent drugs
No similar covalent drugs found for this compound.