Compound information

Natural Products
ZC195855
Molecular Formula
C8H8FNO
Molecular Weight
153.058992096 g/mol
Structure
IUPAC Name
2-fluoro-N-phenyl-acetamide
InChI
InChI=1S/C8H8FNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChI Key
FKVIYERFOLSTTM-UHFFFAOYSA-N
SMILES
O=C(CF)Nc1ccccc1
Source
ZINC000002040810

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 11 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 29.1 Å2 LogP 1.101
LogS -1.755 LogD 1.178


Absorption

Property Value Property Value
Pgp inhibitor 0.215 Pgp substrate 0.003
HIA 0.965 F20 % 0.993
F30 % 0.967 Caco-2 -4.59
MDCK -4.605


Distribution

Property Value Property Value
BBB Penetration 0.999 PPB 54.96
VD 0.771 Fu 0.293


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.998 CYP1A2 substrate 0.655
CYP2A6 substrate 0.871 CYP2B6 substrate 0.59
CYP2C19 inhibitor 0.455 CYP2C19 substrate 0.718
CYP2C8 substrate 0.703 CYP2C9 inhibitor 0.037
CYP2C9 substrate 0.091 CYP2D6 inhibitor 0.043
CYP2D6 substrate 0.235 CYP2E1 substrate 0.855
CYP3A4 inhibitor 0.003 CYP3A4 substrate 0.711


Excretion

Property Value Property Value
T1/2 0.661 CL 11.757


Toxicity

Property Value Property Value
hERG Blockers 0.005 Hepatotoxicity 0.981
Mutagenicity 0.835 Rat Oral Acute Toxicity 0.986
FDAMDD 0.048 Skin Sensitization 0.997
Carcinogenicity 0.324 Eye Corrosion 0.995
Eye Irritation 0.972 Respiratory Toxicity 0.991


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.212 IGC50 2.692
LC50FM 3.425 LC50DM 4.246


Tox21 Pathway

Property Value Property Value
NR-AR 0.124 NR-AR-LBD 0.185
NR-AhR 0.296 NR-Aromatase 0.051
NR-ER 0.545 NR-ER-LBD 0.305
NR-PPAR-gamma 0.343 SR-ARE 0.061
SR-ATAD5 0.458 SR-HSE 0.094
SR-MMP 0.02 SR-p53 0.082


Similar covalent inhibitors

CI000032

Similarity Score: 0.63

CI000052

Similarity Score: 0.57

CI001611

Similarity Score: 0.55

CI000012

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.