Compound information

Natural Products
ZC167322
Molecular Formula
C9H7FN2O
Molecular Weight
178.054241064 g/mol
Structure
IUPAC Name
2-cyano-N-(4-fluorophenyl)acetamide
InChI
InChI=1S/C9H7FN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
InChI Key
GZWVZXOFWQGSRB-UHFFFAOYSA-N
SMILES
N#CCC(=O)Nc1ccc(F)cc1
Source
ZINC000000064957

Warheads

Nitrile


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 13 Ring Count 1
Heteroatom Count 4 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 52.89 Å2 LogP 1.13
LogS -2.223 LogD 1.339


Absorption

Property Value Property Value
Pgp inhibitor 0.943 Pgp substrate 0.938
HIA 0.96 F20 % 0.992
F30 % 0.977 Caco-2 -4.685
MDCK -5.395


Distribution

Property Value Property Value
BBB Penetration 0.999 PPB 67.747
VD 0.857 Fu 0.343


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.999 CYP1A2 substrate 0.74
CYP2A6 substrate 0.691 CYP2B6 substrate 0.497
CYP2C19 inhibitor 0.328 CYP2C19 substrate 0.836
CYP2C8 substrate 0.858 CYP2C9 inhibitor 0.05
CYP2C9 substrate 0.926 CYP2D6 inhibitor 0.014
CYP2D6 substrate 0.744 CYP2E1 substrate 0.577
CYP3A4 inhibitor 0.025 CYP3A4 substrate 0.76


Excretion

Property Value Property Value
T1/2 0.407 CL 10.66


Toxicity

Property Value Property Value
hERG Blockers 0.158 Hepatotoxicity 0.999
Mutagenicity 0.207 Rat Oral Acute Toxicity 0.665
FDAMDD 0.297 Skin Sensitization 0.993
Carcinogenicity 0.094 Eye Corrosion 0.89
Eye Irritation 0.961 Respiratory Toxicity 0.977


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.053 IGC50 2.329
LC50FM 3.148 LC50DM 4.861


Tox21 Pathway

Property Value Property Value
NR-AR 0.107 NR-AR-LBD 0.215
NR-AhR 0.832 NR-Aromatase 0.043
NR-ER 0.272 NR-ER-LBD 0.337
NR-PPAR-gamma 0.494 SR-ARE 0.035
SR-ATAD5 0.509 SR-HSE 0.083
SR-MMP 0.014 SR-p53 0.313


Similar covalent inhibitors

CI000133

Similarity Score: 1.00

CI000134

Similarity Score: 0.69

CI000052

Similarity Score: 0.68

CI000061

Similarity Score: 0.63

CI000161

Similarity Score: 0.61

CI000121

Similarity Score: 0.59

CI001615

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.