Compound information

Natural Products
ZC164695
Molecular Formula
C8H8ClNO
Molecular Weight
169.029441556 g/mol
Structure
IUPAC Name
2-chloro-N-phenyl-acetamide
InChI
InChI=1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChI Key
VONWPEXRCLHKRJ-UHFFFAOYSA-N
SMILES
O=C(CCl)Nc1ccccc1
Source
ZINC000000161137

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 11 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 29.1 Å2 LogP 1.421
LogS -2.071 LogD 1.724


Absorption

Property Value Property Value
Pgp inhibitor 0.142 Pgp substrate 0.002
HIA 0.966 F20 % 0.992
F30 % 0.964 Caco-2 -4.716
MDCK -4.602


Distribution

Property Value Property Value
BBB Penetration 0.999 PPB 69.777
VD 0.675 Fu 0.428


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.999 CYP1A2 substrate 0.667
CYP2A6 substrate 0.878 CYP2B6 substrate 0.605
CYP2C19 inhibitor 0.569 CYP2C19 substrate 0.727
CYP2C8 substrate 0.703 CYP2C9 inhibitor 0.047
CYP2C9 substrate 0.079 CYP2D6 inhibitor 0.065
CYP2D6 substrate 0.251 CYP2E1 substrate 0.903
CYP3A4 inhibitor 0.007 CYP3A4 substrate 0.769


Excretion

Property Value Property Value
T1/2 0.698 CL 11.858


Toxicity

Property Value Property Value
hERG Blockers 0.004 Hepatotoxicity 0.988
Mutagenicity 0.448 Rat Oral Acute Toxicity 0.864
FDAMDD 0.053 Skin Sensitization 0.997
Carcinogenicity 0.192 Eye Corrosion 1.0
Eye Irritation 0.982 Respiratory Toxicity 0.972


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.599 IGC50 3.212
LC50FM 3.696 LC50DM 4.476


Tox21 Pathway

Property Value Property Value
NR-AR 0.322 NR-AR-LBD 0.419
NR-AhR 0.724 NR-Aromatase 0.077
NR-ER 0.613 NR-ER-LBD 0.585
NR-PPAR-gamma 0.905 SR-ARE 0.977
SR-ATAD5 0.852 SR-HSE 0.861
SR-MMP 0.12 SR-p53 0.898


Similar covalent inhibitors

CI000032

Similarity Score: 1.00

CI000040

Similarity Score: 0.64

CI000121

Similarity Score: 0.64

CI000041

Similarity Score: 0.58

CI000052

Similarity Score: 0.57

CI000081

Similarity Score: 0.56

CI001611

Similarity Score: 0.55

CI000012

Similarity Score: 0.53

CI000066

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.