Compound information

Natural Products
ZC336800
Molecular Formula
C10H12Cl2N2O3S
Molecular Weight
309.994568604 g/mol
Structure
IUPAC Name
2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide
InChI
InChI=1S/C10H12Cl2N2O3S/c1-14(2)18(16,17)9-5-7(3-4-8(9)12)13-10(15)6-11/h3-5H,6H2,1-2H3,(H,13,15)
InChI Key
YEHYODCKTNLFQU-UHFFFAOYSA-N
SMILES
CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
Source
ZINC000003885310

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 18 Ring Count 1
Heteroatom Count 8 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 66.48 Å2 LogP 1.609
LogS -3.147 LogD 2.084


Absorption

Property Value Property Value
Pgp inhibitor 0.112 Pgp substrate 0.033
HIA 0.957 F20 % 0.987
F30 % 0.956 Caco-2 -5.355
MDCK -5.433


Distribution

Property Value Property Value
BBB Penetration 0.265 PPB 98.656
VD 1.14 Fu 0.882


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.976 CYP1A2 substrate 0.721
CYP2A6 substrate 0.804 CYP2B6 substrate 0.689
CYP2C19 inhibitor 0.804 CYP2C19 substrate 0.88
CYP2C8 substrate 0.85 CYP2C9 inhibitor 0.489
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.122
CYP2D6 substrate 0.939 CYP2E1 substrate 0.896
CYP3A4 inhibitor 0.643 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.311 CL 11.443


Toxicity

Property Value Property Value
hERG Blockers 0.117 Hepatotoxicity 0.983
Mutagenicity 0.014 Rat Oral Acute Toxicity 0.276
FDAMDD 0.174 Skin Sensitization 0.983
Carcinogenicity 0.24 Eye Corrosion 0.484
Eye Irritation 0.047 Respiratory Toxicity 0.984


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.475 IGC50 4.464
LC50FM 4.403 LC50DM 4.37


Tox21 Pathway

Property Value Property Value
NR-AR 0.1 NR-AR-LBD 0.426
NR-AhR 0.763 NR-Aromatase 0.852
NR-ER 0.349 NR-ER-LBD 0.582
NR-PPAR-gamma 0.92 SR-ARE 0.98
SR-ATAD5 0.621 SR-HSE 0.914
SR-MMP 0.497 SR-p53 0.896


Similar covalent inhibitors

CI005220

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CI006075

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CI006063

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CI006059

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CI006060

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CI006068

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CI006056

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CI005192

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CI005193

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CI006061

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Similar covalent drugs

No similar covalent drugs found for this compound.