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 inhibitors

CI000655

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.