Compound information

Natural Products
ZC338953
Molecular Formula
C12H17ClN2O3S
Molecular Weight
304.064841084 g/mol
Structure
IUPAC Name
2-chloro-N-[4-[isopropyl(methyl)sulfamoyl]phenyl]acetamide
InChI
InChI=1S/C12H17ClN2O3S/c1-9(2)15(3)19(17,18)11-6-4-10(5-7-11)14-12(16)8-13/h4-7,9H,8H2,1-3H3,(H,14,16)
InChI Key
YUJNROMKMCDRAM-UHFFFAOYSA-N
SMILES
CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CCl)cc1
Source
ZINC000008981574

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 19 Ring Count 1
Heteroatom Count 7 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 66.48 Å2 LogP 1.652
LogS -2.736 LogD 1.898


Absorption

Property Value Property Value
Pgp inhibitor 0.012 Pgp substrate 0.019
HIA 0.964 F20 % 0.993
F30 % 0.977 Caco-2 -4.952
MDCK -4.912


Distribution

Property Value Property Value
BBB Penetration 0.029 PPB 75.088
VD 0.992 Fu 0.672


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.07 CYP1A2 substrate 0.475
CYP2A6 substrate 0.645 CYP2B6 substrate 0.577
CYP2C19 inhibitor 0.346 CYP2C19 substrate 0.876
CYP2C8 substrate 0.819 CYP2C9 inhibitor 0.263
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.223
CYP2D6 substrate 0.886 CYP2E1 substrate 0.688
CYP3A4 inhibitor 0.077 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.273 CL 9.772


Toxicity

Property Value Property Value
hERG Blockers 0.237 Hepatotoxicity 0.595
Mutagenicity 0.007 Rat Oral Acute Toxicity 0.081
FDAMDD 0.035 Skin Sensitization 0.922
Carcinogenicity 0.208 Eye Corrosion 0.127
Eye Irritation 0.003 Respiratory Toxicity 0.873


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.745 IGC50 3.249
LC50FM 3.711 LC50DM 3.918


Tox21 Pathway

Property Value Property Value
NR-AR 0.128 NR-AR-LBD 0.344
NR-AhR 0.3 NR-Aromatase 0.773
NR-ER 0.277 NR-ER-LBD 0.48
NR-PPAR-gamma 0.884 SR-ARE 0.974
SR-ATAD5 0.501 SR-HSE 0.476
SR-MMP 0.308 SR-p53 0.8


Similar covalent inhibitors

CI000040

Similarity Score: 0.53

CI005220

Similarity Score: 0.52

CI006073

Similarity Score: 0.52

CI006074

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.