Compound information

Natural Products
ZC320802
Molecular Formula
C10H13ClN2O3S
Molecular Weight
276.033540956 g/mol
Structure
IUPAC Name
2-chloro-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
InChI
InChI=1S/C10H13ClN2O3S/c1-7-3-4-8(13-10(14)6-11)5-9(7)17(15,16)12-2/h3-5,12H,6H2,1-2H3,(H,13,14)
InChI Key
NAIJGHRXJZGLGC-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C
Source
ZINC000008155940

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 17 Ring Count 1
Heteroatom Count 7 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 75.27 Å2 LogP 1.217
LogS -2.689 LogD 1.26


Absorption

Property Value Property Value
Pgp inhibitor 0.012 Pgp substrate 0.007
HIA 0.96 F20 % 0.989
F30 % 0.944 Caco-2 -4.999
MDCK -5.765


Distribution

Property Value Property Value
BBB Penetration 0.701 PPB 77.109
VD 0.503 Fu 0.508


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.92 CYP1A2 substrate 0.676
CYP2A6 substrate 0.669 CYP2B6 substrate 0.612
CYP2C19 inhibitor 0.079 CYP2C19 substrate 0.811
CYP2C8 substrate 0.755 CYP2C9 inhibitor 0.105
CYP2C9 substrate 0.972 CYP2D6 inhibitor 0.013
CYP2D6 substrate 0.812 CYP2E1 substrate 0.389
CYP3A4 inhibitor 0.029 CYP3A4 substrate 0.95


Excretion

Property Value Property Value
T1/2 0.275 CL 5.502


Toxicity

Property Value Property Value
hERG Blockers 0.005 Hepatotoxicity 0.959
Mutagenicity 0.055 Rat Oral Acute Toxicity 0.124
FDAMDD 0.279 Skin Sensitization 0.977
Carcinogenicity 0.124 Eye Corrosion 0.002
Eye Irritation 0.042 Respiratory Toxicity 0.861


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.506 IGC50 2.993
LC50FM 3.79 LC50DM 4.789


Tox21 Pathway

Property Value Property Value
NR-AR 0.161 NR-AR-LBD 0.493
NR-AhR 0.471 NR-Aromatase 0.133
NR-ER 0.447 NR-ER-LBD 0.438
NR-PPAR-gamma 0.892 SR-ARE 0.974
SR-ATAD5 0.699 SR-HSE 0.274
SR-MMP 0.134 SR-p53 0.765


Similar covalent inhibitors

CI006057

Similarity Score: 0.75

CI006058

Similarity Score: 0.55

CI005220

Similarity Score: 0.54

CI006073

Similarity Score: 0.54

CI006063

Similarity Score: 0.53

CI006074

Similarity Score: 0.53

CI006059

Similarity Score: 0.52

CI000040

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.