Compound information

Natural Products
ZC1365415
Molecular Formula
C13H16Cl2N2O3S
Molecular Weight
350.025868732 g/mol
Structure
IUPAC Name
2-chloro-N-[4-chloro-3-(1-piperidylsulfonyl)phenyl]acetamide
InChI
InChI=1S/C13H16Cl2N2O3S/c14-9-13(18)16-10-4-5-11(15)12(8-10)21(19,20)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9H2,(H,16,18)
InChI Key
NMKMSYQBPDKDDV-UHFFFAOYSA-N
SMILES
O=C(CCl)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
Source
ZINC000008264109

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 21 Ring Count 2
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 2.809
LogS -4.137 LogD 2.492


Absorption

Property Value Property Value
Pgp inhibitor 0.036 Pgp substrate 0.008
HIA 0.97 F20 % 0.992
F30 % 0.969 Caco-2 -5.391
MDCK -4.741


Distribution

Property Value Property Value
BBB Penetration 0.684 PPB 98.03
VD 1.105 Fu 1.103


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.982 CYP1A2 substrate 0.611
CYP2A6 substrate 0.68 CYP2B6 substrate 0.621
CYP2C19 inhibitor 0.948 CYP2C19 substrate 0.858
CYP2C8 substrate 0.752 CYP2C9 inhibitor 0.576
CYP2C9 substrate 0.444 CYP2D6 inhibitor 0.186
CYP2D6 substrate 0.548 CYP2E1 substrate 0.315
CYP3A4 inhibitor 0.551 CYP3A4 substrate 0.991


Excretion

Property Value Property Value
T1/2 0.335 CL 9.139


Toxicity

Property Value Property Value
hERG Blockers 0.486 Hepatotoxicity 0.936
Mutagenicity 0.057 Rat Oral Acute Toxicity 0.198
FDAMDD 0.466 Skin Sensitization 0.81
Carcinogenicity 0.111 Eye Corrosion 0.028
Eye Irritation 0.019 Respiratory Toxicity 0.916


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.613 IGC50 4.391
LC50FM 4.314 LC50DM 4.681


Tox21 Pathway

Property Value Property Value
NR-AR 0.094 NR-AR-LBD 0.514
NR-AhR 0.477 NR-Aromatase 0.878
NR-ER 0.457 NR-ER-LBD 0.627
NR-PPAR-gamma 0.903 SR-ARE 0.981
SR-ATAD5 0.659 SR-HSE 0.81
SR-MMP 0.638 SR-p53 0.851


Similar covalent inhibitors

CI006056

Similarity Score: 0.78

CI006057

Similarity Score: 0.61

CI005220

Similarity Score: 0.60

CI006058

Similarity Score: 0.60

CI006063

Similarity Score: 0.58

CI007169

Similarity Score: 0.56

CI006059

Similarity Score: 0.54

CI006064

Similarity Score: 0.54

CI006062

Similarity Score: 0.53

CI006060

Similarity Score: 0.52

CI006061

Similarity Score: 0.52

CI006054

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.