Compound information

Natural Products
ZC322126
Molecular Formula
C11H15ClN2O3S
Molecular Weight
290.04919102 g/mol
Structure
IUPAC Name
2-chloro-N-[3-(dimethylsulfamoyl)-4-methyl-phenyl]acetamide
InChI
InChI=1S/C11H15ClN2O3S/c1-8-4-5-9(13-11(15)7-12)6-10(8)18(16,17)14(2)3/h4-6H,7H2,1-3H3,(H,13,15)
InChI Key
ZIIIFUAOQPEVPU-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N(C)C
Source
ZINC000003885308

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 18 Ring Count 1
Heteroatom Count 7 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 66.48 Å2 LogP 1.442
LogS -2.971 LogD 1.782


Absorption

Property Value Property Value
Pgp inhibitor 0.055 Pgp substrate 0.307
HIA 0.961 F20 % 0.988
F30 % 0.945 Caco-2 -5.329
MDCK -5.46


Distribution

Property Value Property Value
BBB Penetration 0.188 PPB 97.662
VD 0.939 Fu 0.685


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.833 CYP1A2 substrate 0.74
CYP2A6 substrate 0.802 CYP2B6 substrate 0.688
CYP2C19 inhibitor 0.632 CYP2C19 substrate 0.893
CYP2C8 substrate 0.848 CYP2C9 inhibitor 0.391
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.044
CYP2D6 substrate 0.943 CYP2E1 substrate 0.932
CYP3A4 inhibitor 0.287 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.369 CL 12.031


Toxicity

Property Value Property Value
hERG Blockers 0.168 Hepatotoxicity 0.944
Mutagenicity 0.04 Rat Oral Acute Toxicity 0.108
FDAMDD 0.129 Skin Sensitization 0.988
Carcinogenicity 0.521 Eye Corrosion 0.373
Eye Irritation 0.159 Respiratory Toxicity 0.977


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.555 IGC50 3.18
LC50FM 4.026 LC50DM 4.333


Tox21 Pathway

Property Value Property Value
NR-AR 0.118 NR-AR-LBD 0.4
NR-AhR 0.766 NR-Aromatase 0.719
NR-ER 0.349 NR-ER-LBD 0.524
NR-PPAR-gamma 0.906 SR-ARE 0.976
SR-ATAD5 0.576 SR-HSE 0.896
SR-MMP 0.336 SR-p53 0.866


Similar covalent inhibitors

CI005220

Similarity Score: 0.76

CI006073

Similarity Score: 0.76

CI006074

Similarity Score: 0.74

CI006077

Similarity Score: 0.69

CI006076

Similarity Score: 0.67

CI006075

Similarity Score: 0.65

CI006067

Similarity Score: 0.59

CI006064

Similarity Score: 0.57

CI006066

Similarity Score: 0.55

CI006054

Similarity Score: 0.54

CI006057

Similarity Score: 0.54

CI006055

Similarity Score: 0.52

CI006058

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.