Compound information

Natural Products
ZC1086360
Molecular Formula
C8H6Cl2FNO
Molecular Weight
220.981047392 g/mol
Structure
IUPAC Name
N-(3,4-dichlorophenyl)-2-fluoro-acetamide
InChI
InChI=1S/C8H6Cl2FNO/c9-6-2-1-5(3-7(6)10)12-8(13)4-11/h1-3H,4H2,(H,12,13)
InChI Key
DGKSQWQXAKPIBW-UHFFFAOYSA-N
SMILES
O=C(CF)Nc1ccc(Cl)c(Cl)c1
Source
ZINC000216014489

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 13 Ring Count 1
Heteroatom Count 5 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 29.1 Å2 LogP 2.959
LogS -3.097 LogD 2.694


Absorption

Property Value Property Value
Pgp inhibitor 0.956 Pgp substrate 0.003
HIA 0.962 F20 % 0.992
F30 % 0.978 Caco-2 -4.603
MDCK -4.526


Distribution

Property Value Property Value
BBB Penetration 0.997 PPB 89.798
VD 2.321 Fu 1.183


Metabolism

Property Value Property Value
CYP1A2 inhibitor 1.0 CYP1A2 substrate 0.799
CYP2A6 substrate 0.87 CYP2B6 substrate 0.678
CYP2C19 inhibitor 0.804 CYP2C19 substrate 0.748
CYP2C8 substrate 0.806 CYP2C9 inhibitor 0.394
CYP2C9 substrate 0.972 CYP2D6 inhibitor 0.531
CYP2D6 substrate 0.682 CYP2E1 substrate 0.89
CYP3A4 inhibitor 0.198 CYP3A4 substrate 0.985


Excretion

Property Value Property Value
T1/2 0.404 CL 11.495


Toxicity

Property Value Property Value
hERG Blockers 0.204 Hepatotoxicity 0.999
Mutagenicity 0.138 Rat Oral Acute Toxicity 0.906
FDAMDD 0.387 Skin Sensitization 0.995
Carcinogenicity 0.161 Eye Corrosion 0.977
Eye Irritation 0.865 Respiratory Toxicity 0.993


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.257 IGC50 4.337
LC50FM 4.461 LC50DM 5.089


Tox21 Pathway

Property Value Property Value
NR-AR 0.348 NR-AR-LBD 0.249
NR-AhR 0.887 NR-Aromatase 0.084
NR-ER 0.563 NR-ER-LBD 0.42
NR-PPAR-gamma 0.611 SR-ARE 0.537
SR-ATAD5 0.589 SR-HSE 0.415
SR-MMP 0.636 SR-p53 0.765


Similar covalent inhibitors

CI006067

Similarity Score: 0.60



Similar covalent drugs

No similar covalent drugs found for this compound.