Compound information
- Natural Products
- ZC2327329
- Molecular Formula
- C7H5F5OS
- Molecular Weight
- 231.99812688 g/mol
- Structure
-
- IUPAC Name
- 3-(pentafluoro-λ6-sulfanyl)benzaldehyde
- InChI
- InChI=1S/C7H5F5OS/c8-14(9,10,11,12)7-3-1-2-6(4-7)5-13/h1-5H
- InChI Key
- APFMXGBPENUHDD-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(S(F)(F)(F)(F)F)c1
- Source
- ZINC000095676537
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.971 |
| LogS | -3.72 | LogD | 3.147 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.969 | Pgp substrate | 0.009 |
| HIA | 0.96 | F20 % | 0.976 |
| F30 % | 0.249 | Caco-2 | -5.21 |
| MDCK | -4.513 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.469 | PPB | 93.445 |
| VD | 2.931 | Fu | 1.572 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.655 | CYP1A2 substrate | 0.135 |
| CYP2A6 substrate | 0.393 | CYP2B6 substrate | 0.162 |
| CYP2C19 inhibitor | 0.094 | CYP2C19 substrate | 0.314 |
| CYP2C8 substrate | 0.256 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.086 | CYP2E1 substrate | 0.432 |
| CYP3A4 inhibitor | 0.37 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.521 | CL | 12.44 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.048 | Hepatotoxicity | 0.89 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.302 | Skin Sensitization | 0.065 |
| Carcinogenicity | 0.03 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.907 | Respiratory Toxicity | 0.847 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.642 | IGC50 | 3.612 |
| LC50FM | 5.353 | LC50DM | 6.726 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.333 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.011 | NR-Aromatase | 0.08 |
| NR-ER | 0.384 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.434 | SR-ARE | 0.134 |
| SR-ATAD5 | 0.313 | SR-HSE | 0.045 |
| SR-MMP | 0.005 | SR-p53 | 0.026 |
Similar covalent drugs
No similar covalent drugs found for this compound.