Compound information

Natural Products
ZC2235291
Molecular Formula
C16H16Cl2N2O3S
Molecular Weight
386.025868732 g/mol
Structure
IUPAC Name
2-chloro-N-[4-chloro-3-[ethyl(phenyl)sulfamoyl]phenyl]acetamide
InChI
InChI=1S/C16H16Cl2N2O3S/c1-2-20(13-6-4-3-5-7-13)24(22,23)15-10-12(8-9-14(15)18)19-16(21)11-17/h3-10H,2,11H2,1H3,(H,19,21)
InChI Key
NKSONIUMPUUEIL-UHFFFAOYSA-N
SMILES
CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
Source
ZINC000003885220

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 2
Heteroatom Count 8 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 66.48 Å2 LogP 3.601
LogS -5.107 LogD 3.122


Absorption

Property Value Property Value
Pgp inhibitor 0.057 Pgp substrate 0.001
HIA 0.968 F20 % 0.992
F30 % 0.975 Caco-2 -5.042
MDCK -4.816


Distribution

Property Value Property Value
BBB Penetration 0.118 PPB 98.825
VD 0.439 Fu 1.897


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.922 CYP1A2 substrate 0.706
CYP2A6 substrate 0.742 CYP2B6 substrate 0.647
CYP2C19 inhibitor 0.994 CYP2C19 substrate 0.952
CYP2C8 substrate 0.866 CYP2C9 inhibitor 0.994
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.97
CYP2D6 substrate 0.729 CYP2E1 substrate 0.626
CYP3A4 inhibitor 0.887 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.609 CL 1.37


Toxicity

Property Value Property Value
hERG Blockers 0.014 Hepatotoxicity 0.998
Mutagenicity 0.05 Rat Oral Acute Toxicity 0.047
FDAMDD 0.107 Skin Sensitization 0.972
Carcinogenicity 0.031 Eye Corrosion 0.007
Eye Irritation 0.044 Respiratory Toxicity 0.287


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.04 IGC50 4.817
LC50FM 4.788 LC50DM 4.322


Tox21 Pathway

Property Value Property Value
NR-AR 0.164 NR-AR-LBD 0.514
NR-AhR 0.637 NR-Aromatase 0.542
NR-ER 0.519 NR-ER-LBD 0.523
NR-PPAR-gamma 0.916 SR-ARE 0.966
SR-ATAD5 0.444 SR-HSE 0.142
SR-MMP 0.952 SR-p53 0.825


Similar covalent inhibitors

CI005220

Similarity Score: 0.67

CI006064

Similarity Score: 0.60

CI006057

Similarity Score: 0.58

CI006054

Similarity Score: 0.57

CI006055

Similarity Score: 0.55

CI006058

Similarity Score: 0.55

CI006076

Similarity Score: 0.55

CI006063

Similarity Score: 0.53

CI006067

Similarity Score: 0.53

CI006059

Similarity Score: 0.52

CI006073

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.