Compound information
- Natural Products
- ZC2329500
- Molecular Formula
- C13H18OS
- Molecular Weight
- 222.107836196 g/mol
- Structure
-
- IUPAC Name
- 2-hexylsulfanylbenzaldehyde
- InChI
- InChI=1S/C13H18OS/c1-2-3-4-7-10-15-13-9-6-5-8-12(13)11-14/h5-6,8-9,11H,2-4,7,10H2,1H3
- InChI Key
- RUBSFJSAVGHPQE-UHFFFAOYSA-N
- SMILES
- CCCCCCSc1ccccc1C=O
- Source
- ZINC000095731297
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.818 |
| LogS | -4.524 | LogD | 3.788 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.985 |
| F30 % | 0.901 | Caco-2 | -4.514 |
| MDCK | -4.478 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 90.578 |
| VD | 2.26 | Fu | 1.826 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.457 |
| CYP2A6 substrate | 0.813 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.922 | CYP2C19 substrate | 0.727 |
| CYP2C8 substrate | 0.611 | CYP2C9 inhibitor | 0.933 |
| CYP2C9 substrate | 0.287 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.422 | CYP2E1 substrate | 0.961 |
| CYP3A4 inhibitor | 0.131 | CYP3A4 substrate | 0.645 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.669 | CL | 7.482 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.427 | Hepatotoxicity | 0.934 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.109 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.33 | Eye Corrosion | 0.966 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.818 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.35 | IGC50 | 4.716 |
| LC50FM | 5.684 | LC50DM | 5.598 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.186 | NR-AR-LBD | 0.294 |
| NR-AhR | 0.029 | NR-Aromatase | 0.076 |
| NR-ER | 0.68 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.809 | SR-ARE | 0.058 |
| SR-ATAD5 | 0.652 | SR-HSE | 0.397 |
| SR-MMP | 0.759 | SR-p53 | 0.794 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.