Compound information
- Natural Products
- ZC844551
- Molecular Formula
- C10H8F3NO2S
- Molecular Weight
- 263.022784156 g/mol
- Structure
-
- IUPAC Name
- N-[2-[(R)-trifluoromethylsulfinyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C10H8F3NO2S/c1-2-9(15)14-7-5-3-4-6-8(7)17(16)10(11,12)13/h2-6H,1H2,(H,14,15)/t17-/m1/s1
- InChI Key
- OZVIUOHRBHQSNK-QGZVFWFLSA-N
- SMILES
- C=CC(=O)Nc1ccccc1[S@@](=O)C(F)(F)F
- Source
- ZINC001875368409
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 3.027 |
| LogS | -2.506 | LogD | 2.625 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.165 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.911 | Caco-2 | -4.668 |
| MDCK | -4.656 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.951 | PPB | -102.01 |
| VD | 0.74 | Fu | 0.777 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.571 |
| CYP2A6 substrate | 0.826 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.721 | CYP2C19 substrate | 0.925 |
| CYP2C8 substrate | 0.729 | CYP2C9 inhibitor | 0.119 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.797 | CYP2E1 substrate | 0.96 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.594 | CL | 8.65 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.919 |
| Mutagenicity | 0.158 | Rat Oral Acute Toxicity | 0.543 |
| FDAMDD | 0.733 | Skin Sensitization | 0.893 |
| Carcinogenicity | 0.927 | Eye Corrosion | 0.804 |
| Eye Irritation | 0.924 | Respiratory Toxicity | 0.692 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.629 | IGC50 | 3.29 |
| LC50FM | 4.78 | LC50DM | 5.936 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.173 | NR-AR-LBD | 0.311 |
| NR-AhR | 0.074 | NR-Aromatase | 0.122 |
| NR-ER | 0.257 | NR-ER-LBD | 0.467 |
| NR-PPAR-gamma | 0.792 | SR-ARE | 0.947 |
| SR-ATAD5 | 0.469 | SR-HSE | 0.112 |
| SR-MMP | 0.063 | SR-p53 | 0.846 |
Similar covalent drugs
No similar covalent drugs found for this compound.