Compound information

Natural Products
ZC179432
Molecular Formula
C10H10FNO2
Molecular Weight
195.06955678 g/mol
Structure
IUPAC Name
N-(4-fluorophenyl)-3-oxo-butanamide
InChI
InChI=1S/C10H10FNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)
InChI Key
PCGMZJHAOYYUHF-UHFFFAOYSA-N
SMILES
CC(=O)CC(=O)Nc1ccc(F)cc1
Source
ZINC000001388166

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 14 Ring Count 1
Heteroatom Count 4 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 46.17 Å2 LogP 1.044
LogS -1.862 LogD 1.063


Absorption

Property Value Property Value
Pgp inhibitor 0.993 Pgp substrate 0.014
HIA 0.965 F20 % 0.992
F30 % 0.977 Caco-2 -4.638
MDCK -4.914


Distribution

Property Value Property Value
BBB Penetration 0.998 PPB 56.35
VD 0.711 Fu 0.209


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.967 CYP1A2 substrate 0.614
CYP2A6 substrate 0.593 CYP2B6 substrate 0.526
CYP2C19 inhibitor 0.225 CYP2C19 substrate 0.888
CYP2C8 substrate 0.851 CYP2C9 inhibitor 0.051
CYP2C9 substrate 0.984 CYP2D6 inhibitor 0.002
CYP2D6 substrate 0.623 CYP2E1 substrate 0.506
CYP3A4 inhibitor 0.004 CYP3A4 substrate 0.385


Excretion

Property Value Property Value
T1/2 0.503 CL 12.098


Toxicity

Property Value Property Value
hERG Blockers 0.003 Hepatotoxicity 0.997
Mutagenicity 0.139 Rat Oral Acute Toxicity 0.211
FDAMDD 0.117 Skin Sensitization 0.996
Carcinogenicity 0.332 Eye Corrosion 0.161
Eye Irritation 0.661 Respiratory Toxicity 0.083


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.141 IGC50 2.546
LC50FM 3.563 LC50DM 4.332


Tox21 Pathway

Property Value Property Value
NR-AR 0.112 NR-AR-LBD 0.197
NR-AhR 0.706 NR-Aromatase 0.045
NR-ER 0.387 NR-ER-LBD 0.259
NR-PPAR-gamma 0.548 SR-ARE 0.054
SR-ATAD5 0.396 SR-HSE 0.065
SR-MMP 0.03 SR-p53 0.031


Similar covalent inhibitors

CI000121

Similarity Score: 0.63

CI001615

Similarity Score: 0.61

CI000133

Similarity Score: 0.58



Similar covalent drugs

No similar covalent drugs found for this compound.