Compound information

Natural Products
ZC337752
Molecular Formula
C11H15ClN2O4S
Molecular Weight
306.04410564 g/mol
Structure
IUPAC Name
2-chloro-N-[3-(dimethylsulfamoyl)-4-methoxy-phenyl]acetamide
InChI
InChI=1S/C11H15ClN2O4S/c1-14(2)19(16,17)10-6-8(13-11(15)7-12)4-5-9(10)18-3/h4-6H,7H2,1-3H3,(H,13,15)
InChI Key
LDKUUMITLKKHFM-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)CCl)cc1S(=O)(=O)N(C)C
Source
ZINC000008037256

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 19 Ring Count 1
Heteroatom Count 8 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 75.71 Å2 LogP 1.059
LogS -2.702 LogD 1.068


Absorption

Property Value Property Value
Pgp inhibitor 0.047 Pgp substrate 0.148
HIA 0.956 F20 % 0.985
F30 % 0.866 Caco-2 -5.354
MDCK -5.706


Distribution

Property Value Property Value
BBB Penetration 0.14 PPB 97.15
VD 0.799 Fu 0.69


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.588 CYP1A2 substrate 0.671
CYP2A6 substrate 0.764 CYP2B6 substrate 0.637
CYP2C19 inhibitor 0.379 CYP2C19 substrate 0.883
CYP2C8 substrate 0.863 CYP2C9 inhibitor 0.064
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.015
CYP2D6 substrate 0.929 CYP2E1 substrate 0.892
CYP3A4 inhibitor 0.204 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.549 CL 10.783


Toxicity

Property Value Property Value
hERG Blockers 0.175 Hepatotoxicity 0.941
Mutagenicity 0.019 Rat Oral Acute Toxicity 0.12
FDAMDD 0.087 Skin Sensitization 0.987
Carcinogenicity 0.463 Eye Corrosion 0.069
Eye Irritation 0.061 Respiratory Toxicity 0.975


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.498 IGC50 3.411
LC50FM 3.839 LC50DM 3.29


Tox21 Pathway

Property Value Property Value
NR-AR 0.15 NR-AR-LBD 0.4
NR-AhR 0.716 NR-Aromatase 0.669
NR-ER 0.376 NR-ER-LBD 0.548
NR-PPAR-gamma 0.893 SR-ARE 0.974
SR-ATAD5 0.638 SR-HSE 0.897
SR-MMP 0.331 SR-p53 0.891


Similar covalent inhibitors

CI006075

Similarity Score: 0.74

CI005220

Similarity Score: 0.70

CI006073

Similarity Score: 0.70

CI006074

Similarity Score: 0.69

CI006077

Similarity Score: 0.65

CI006076

Similarity Score: 0.63

CI006054

Similarity Score: 0.57

CI006055

Similarity Score: 0.55

CI006067

Similarity Score: 0.55

CI006064

Similarity Score: 0.54

CI006066

Similarity Score: 0.52

CI006057

Similarity Score: 0.51

CI006059

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.