Compound information

Natural Products
ZC739056
Molecular Formula
C8H7BrFNO
Molecular Weight
230.969504164 g/mol
Structure
IUPAC Name
2-bromo-N-(4-fluorophenyl)acetamide
InChI
InChI=1S/C8H7BrFNO/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5H2,(H,11,12)
InChI Key
JXUWYCOGYOQUST-UHFFFAOYSA-N
SMILES
O=C(CBr)Nc1ccc(F)cc1
Source
ZINC000005863462

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 12 Ring Count 1
Heteroatom Count 4 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 29.1 Å2 LogP 1.928
LogS -2.654 LogD 1.996


Absorption

Property Value Property Value
Pgp inhibitor 0.172 Pgp substrate 0.001
HIA 0.961 F20 % 0.992
F30 % 0.979 Caco-2 -4.73
MDCK -4.556


Distribution

Property Value Property Value
BBB Penetration 0.998 PPB 65.86
VD 1.342 Fu 0.391


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.999 CYP1A2 substrate 0.741
CYP2A6 substrate 0.809 CYP2B6 substrate 0.545
CYP2C19 inhibitor 0.6 CYP2C19 substrate 0.835
CYP2C8 substrate 0.852 CYP2C9 inhibitor 0.152
CYP2C9 substrate 0.937 CYP2D6 inhibitor 0.021
CYP2D6 substrate 0.736 CYP2E1 substrate 0.852
CYP3A4 inhibitor 0.016 CYP3A4 substrate 0.815


Excretion

Property Value Property Value
T1/2 0.367 CL 11.568


Toxicity

Property Value Property Value
hERG Blockers 0.013 Hepatotoxicity 0.999
Mutagenicity 0.147 Rat Oral Acute Toxicity 0.9
FDAMDD 0.173 Skin Sensitization 0.997
Carcinogenicity 0.713 Eye Corrosion 1.0
Eye Irritation 0.98 Respiratory Toxicity 0.976


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.936 IGC50 4.575
LC50FM 4.498 LC50DM 5.764


Tox21 Pathway

Property Value Property Value
NR-AR 0.182 NR-AR-LBD 0.212
NR-AhR 0.898 NR-Aromatase 0.057
NR-ER 0.545 NR-ER-LBD 0.389
NR-PPAR-gamma 0.777 SR-ARE 0.748
SR-ATAD5 0.665 SR-HSE 0.383
SR-MMP 0.158 SR-p53 0.745


Similar covalent inhibitors

CI000121

Similarity Score: 0.66

CI000133

Similarity Score: 0.59

CI001615

Similarity Score: 0.58



Similar covalent drugs

No similar covalent drugs found for this compound.