Compound information

Natural Products
ZC756145
Molecular Formula
C10H7F4NO2
Molecular Weight
249.041291344 g/mol
Structure
IUPAC Name
4,4,4-trifluoro-N-(4-fluorophenyl)-3-oxo-butanamide
InChI
InChI=1S/C10H7F4NO2/c11-6-1-3-7(4-2-6)15-9(17)5-8(16)10(12,13)14/h1-4H,5H2,(H,15,17)
InChI Key
DKZOYNULKPAGIK-UHFFFAOYSA-N
SMILES
O=C(CC(=O)C(F)(F)F)Nc1ccc(F)cc1
Source
ZINC000100645654

Warheads

Carbonyl


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 1.948
LogS -2.685 LogD 2.009


Absorption

Property Value Property Value
Pgp inhibitor 0.43 Pgp substrate 0.006
HIA 0.975 F20 % 0.992
F30 % 0.955 Caco-2 -4.737
MDCK -4.69


Distribution

Property Value Property Value
BBB Penetration 0.961 PPB 44.409
VD 1.645 Fu 1.159


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.991 CYP1A2 substrate 0.586
CYP2A6 substrate 0.621 CYP2B6 substrate 0.628
CYP2C19 inhibitor 0.734 CYP2C19 substrate 0.918
CYP2C8 substrate 0.739 CYP2C9 inhibitor 0.167
CYP2C9 substrate 0.996 CYP2D6 inhibitor 0.003
CYP2D6 substrate 0.353 CYP2E1 substrate 0.568
CYP3A4 inhibitor 0.004 CYP3A4 substrate 0.729


Excretion

Property Value Property Value
T1/2 0.32 CL 12.937


Toxicity

Property Value Property Value
hERG Blockers 0.003 Hepatotoxicity 0.998
Mutagenicity 0.048 Rat Oral Acute Toxicity 0.645
FDAMDD 0.481 Skin Sensitization 0.983
Carcinogenicity 0.421 Eye Corrosion 0.99
Eye Irritation 0.722 Respiratory Toxicity 0.961


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.312 IGC50 2.947
LC50FM 3.961 LC50DM 5.636


Tox21 Pathway

Property Value Property Value
NR-AR 0.257 NR-AR-LBD 0.288
NR-AhR 0.836 NR-Aromatase 0.079
NR-ER 0.638 NR-ER-LBD 0.396
NR-PPAR-gamma 0.831 SR-ARE 0.156
SR-ATAD5 0.53 SR-HSE 0.136
SR-MMP 0.85 SR-p53 0.745


Similar covalent inhibitors

CI000121

Similarity Score: 0.59

CI000133

Similarity Score: 0.54

CI001615

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.