Compound information

Natural Products
ZC1026913
Molecular Formula
C14H16Cl2N2O3S
Molecular Weight
362.025868732 g/mol
Structure
IUPAC Name
cyclopropyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
InChI
InChI=1S/C14H16Cl2N2O3S/c15-12-4-3-11(9-13(12)16)22(20,21)18-7-5-17(6-8-18)14(19)10-1-2-10/h3-4,9-10H,1-2,5-8H2
InChI Key
IGDRKFDISYUVJD-UHFFFAOYSA-N
SMILES
O=C(C1CC1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
Source
ZINC000013013235

Warheads

Cyclopropane


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 22 Ring Count 3
Heteroatom Count 8 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 57.69 Å2 LogP 2.502
LogS -3.66 LogD 2.786


Absorption

Property Value Property Value
Pgp inhibitor 0.061 Pgp substrate 0.344
HIA 0.97 F20 % 0.991
F30 % 0.853 Caco-2 -4.411
MDCK -4.915


Distribution

Property Value Property Value
BBB Penetration 0.995 PPB 99.697
VD 1.197 Fu 1.007


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.114 CYP1A2 substrate 0.458
CYP2A6 substrate 0.499 CYP2B6 substrate 0.66
CYP2C19 inhibitor 0.91 CYP2C19 substrate 0.738
CYP2C8 substrate 0.656 CYP2C9 inhibitor 0.364
CYP2C9 substrate 0.996 CYP2D6 inhibitor 0.023
CYP2D6 substrate 0.518 CYP2E1 substrate 0.234
CYP3A4 inhibitor 0.7 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.121 CL 5.326


Toxicity

Property Value Property Value
hERG Blockers 0.841 Hepatotoxicity 0.997
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.253
FDAMDD 0.772 Skin Sensitization 0.045
Carcinogenicity 0.681 Eye Corrosion 0.011
Eye Irritation 0.005 Respiratory Toxicity 0.315


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.386 IGC50 4.031
LC50FM -4.939 LC50DM 4.305


Tox21 Pathway

Property Value Property Value
NR-AR 0.164 NR-AR-LBD 0.385
NR-AhR 0.17 NR-Aromatase 0.66
NR-ER 0.338 NR-ER-LBD 0.426
NR-PPAR-gamma 0.168 SR-ARE 0.762
SR-ATAD5 0.305 SR-HSE 0.162
SR-MMP 0.015 SR-p53 0.042


Similar covalent inhibitors

CI001102

Similarity Score: 0.56

CI001175

Similarity Score: 0.52

CI001103

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.