Compound information
- Natural Products
- ZC831193
- Molecular Formula
- C10H8F3NO2S
- Molecular Weight
- 263.022784156 g/mol
- Structure
-
- IUPAC Name
- N-[2-[(S)-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-/m0/s1
- InChI Key
- OZVIUOHRBHQSNK-KRWDZBQOSA-N
- SMILES
- C=CC(=O)Nc1ccccc1[S@](=O)C(F)(F)F
- Source
- ZINC001875368408
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 | 2.536 |
LogS | -2.563 | LogD | 2.226 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.006 | Pgp substrate | 0.07 |
HIA | 0.96 | F20 % | 0.991 |
F30 % | 0.804 | Caco-2 | -4.673 |
MDCK | -4.62 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.931 | PPB | 25.382 |
VD | 0.576 | Fu | 0.882 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.974 | CYP1A2 substrate | 0.542 |
CYP2A6 substrate | 0.814 | CYP2B6 substrate | 0.644 |
CYP2C19 inhibitor | 0.444 | CYP2C19 substrate | 0.87 |
CYP2C8 substrate | 0.69 | CYP2C9 inhibitor | 0.015 |
CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
CYP2D6 substrate | 0.66 | CYP2E1 substrate | 0.985 |
CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.937 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.736 | CL | 5.768 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.0 | Hepatotoxicity | 0.91 |
Mutagenicity | 0.596 | Rat Oral Acute Toxicity | 0.642 |
FDAMDD | 0.668 | Skin Sensitization | 0.958 |
Carcinogenicity | 0.526 | Eye Corrosion | 0.352 |
Eye Irritation | 0.908 | Respiratory Toxicity | 0.621 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.848 | IGC50 | 3.653 |
LC50FM | 4.541 | LC50DM | 4.862 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.18 | NR-AR-LBD | 0.325 |
NR-AhR | 0.053 | NR-Aromatase | 0.104 |
NR-ER | 0.258 | NR-ER-LBD | 0.424 |
NR-PPAR-gamma | 0.764 | SR-ARE | 0.915 |
SR-ATAD5 | 0.446 | SR-HSE | 0.124 |
SR-MMP | 0.049 | SR-p53 | 0.835 |
Similar covalent drugs
No similar covalent drugs found for this compound.