Compound information

Natural Products
ZC2162619
Molecular Formula
C13H9F3N2OS
Molecular Weight
298.038768568 g/mol
Structure
IUPAC Name
N-[4-[2-(trifluoromethyl)thiazol-4-yl]phenyl]prop-2-enamide
InChI
InChI=1S/C13H9F3N2OS/c1-2-11(19)17-9-5-3-8(4-6-9)10-7-20-12(18-10)13(14,15)16/h2-7H,1H2,(H,17,19)
InChI Key
KYSSEGMJJRADQW-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(-c2csc(C(F)(F)F)n2)cc1
Source
ZINC001262556383

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 20 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 41.99 Å2 LogP 3.897
LogS -4.762 LogD 3.981


Absorption

Property Value Property Value
Pgp inhibitor 0.019 Pgp substrate 0.001
HIA 0.959 F20 % 0.993
F30 % 0.971 Caco-2 -4.399
MDCK -4.908


Distribution

Property Value Property Value
BBB Penetration 0.007 PPB 93.651
VD 0.935 Fu 1.646


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.996 CYP1A2 substrate 0.686
CYP2A6 substrate 0.669 CYP2B6 substrate 0.698
CYP2C19 inhibitor 0.882 CYP2C19 substrate 0.898
CYP2C8 substrate 0.708 CYP2C9 inhibitor 0.777
CYP2C9 substrate 0.997 CYP2D6 inhibitor 0.037
CYP2D6 substrate 0.917 CYP2E1 substrate 0.615
CYP3A4 inhibitor 0.02 CYP3A4 substrate 0.98


Excretion

Property Value Property Value
T1/2 0.202 CL 9.347


Toxicity

Property Value Property Value
hERG Blockers 0.008 Hepatotoxicity 0.993
Mutagenicity 0.96 Rat Oral Acute Toxicity 0.723
FDAMDD 0.575 Skin Sensitization 0.31
Carcinogenicity 0.107 Eye Corrosion 0.004
Eye Irritation 0.293 Respiratory Toxicity 0.798


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.057 IGC50 3.926
LC50FM 5.885 LC50DM 6.382


Tox21 Pathway

Property Value Property Value
NR-AR 0.545 NR-AR-LBD 0.394
NR-AhR 0.734 NR-Aromatase 0.449
NR-ER 0.781 NR-ER-LBD 0.75
NR-PPAR-gamma 0.953 SR-ARE 0.918
SR-ATAD5 0.77 SR-HSE 0.783
SR-MMP 0.971 SR-p53 0.908


Similar covalent inhibitors

CI005179

Similarity Score: 0.62

CI005180

Similarity Score: 0.56

CI005197

Similarity Score: 0.54

CI005181

Similarity Score: 0.53

CI000645

Similarity Score: 0.53

CI005186

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.