Compound information

Natural Products
ZC725712
Molecular Formula
C8H7ClFNO
Molecular Weight
187.020019744 g/mol
Structure
IUPAC Name
2-chloro-N-(4-fluorophenyl)acetamide
InChI
InChI=1S/C8H7ClFNO/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5H2,(H,11,12)
InChI Key
JDAWWCJBFPBHFL-UHFFFAOYSA-N
SMILES
O=C(CCl)Nc1ccc(F)cc1
Source
ZINC000000128576

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 1.757
LogS -2.518 LogD 1.954


Absorption

Property Value Property Value
Pgp inhibitor 0.271 Pgp substrate 0.002
HIA 0.962 F20 % 0.993
F30 % 0.981 Caco-2 -4.674
MDCK -4.52


Distribution

Property Value Property Value
BBB Penetration 0.998 PPB 69.61
VD 1.436 Fu 0.51


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.999 CYP1A2 substrate 0.751
CYP2A6 substrate 0.809 CYP2B6 substrate 0.533
CYP2C19 inhibitor 0.577 CYP2C19 substrate 0.827
CYP2C8 substrate 0.852 CYP2C9 inhibitor 0.128
CYP2C9 substrate 0.832 CYP2D6 inhibitor 0.028
CYP2D6 substrate 0.698 CYP2E1 substrate 0.862
CYP3A4 inhibitor 0.017 CYP3A4 substrate 0.89


Excretion

Property Value Property Value
T1/2 0.376 CL 13.152


Toxicity

Property Value Property Value
hERG Blockers 0.007 Hepatotoxicity 0.999
Mutagenicity 0.571 Rat Oral Acute Toxicity 0.868
FDAMDD 0.113 Skin Sensitization 0.982
Carcinogenicity 0.353 Eye Corrosion 1.0
Eye Irritation 0.972 Respiratory Toxicity 0.945


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.737 IGC50 3.592
LC50FM 3.989 LC50DM 5.628


Tox21 Pathway

Property Value Property Value
NR-AR 0.309 NR-AR-LBD 0.506
NR-AhR 0.885 NR-Aromatase 0.079
NR-ER 0.6 NR-ER-LBD 0.592
NR-PPAR-gamma 0.927 SR-ARE 0.977
SR-ATAD5 0.853 SR-HSE 0.874
SR-MMP 0.344 SR-p53 0.915


Similar covalent inhibitors

CI000121

Similarity Score: 1.00

CI000040

Similarity Score: 0.66

CI000032

Similarity Score: 0.64

CI000041

Similarity Score: 0.59

CI000133

Similarity Score: 0.59

CI000081

Similarity Score: 0.58

CI001615

Similarity Score: 0.58



Similar covalent drugs

No similar covalent drugs found for this compound.