Compound information

Natural Products
ZC1857450
Molecular Formula
C17H25ClN2O4S
Molecular Weight
388.12235596 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-chloro-2,5-dimethyl-phenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C17H25ClN2O4S/c1-12-11-15(13(2)10-14(12)18)25(22,23)20-8-6-19(7-9-20)16(21)24-17(3,4)5/h10-11H,6-9H2,1-5H3
InChI Key
GGOCNSLWJMMRIM-UHFFFAOYSA-N
SMILES
Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)cc1Cl
Source
ZINC000006527734

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 2
Heteroatom Count 8 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 3.995
LogS -5.371 LogD 3.927


Absorption

Property Value Property Value
Pgp inhibitor 0.404 Pgp substrate 0.013
HIA 0.971 F20 % 0.982
F30 % 0.973 Caco-2 -4.557
MDCK -4.769


Distribution

Property Value Property Value
BBB Penetration 0.845 PPB 97.849
VD 3.213 Fu 0.853


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.403 CYP1A2 substrate 0.558
CYP2A6 substrate 0.679 CYP2B6 substrate 0.694
CYP2C19 inhibitor 0.949 CYP2C19 substrate 0.69
CYP2C8 substrate 0.599 CYP2C9 inhibitor 0.241
CYP2C9 substrate 0.857 CYP2D6 inhibitor 0.203
CYP2D6 substrate 0.413 CYP2E1 substrate 0.533
CYP3A4 inhibitor 0.642 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.376 CL 6.857


Toxicity

Property Value Property Value
hERG Blockers 0.296 Hepatotoxicity 0.993
Mutagenicity 0.441 Rat Oral Acute Toxicity 0.111
FDAMDD 0.067 Skin Sensitization 0.004
Carcinogenicity 0.945 Eye Corrosion 0.015
Eye Irritation 0.018 Respiratory Toxicity 0.724


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.631 IGC50 4.284
LC50FM 3.349 LC50DM 4.746


Tox21 Pathway

Property Value Property Value
NR-AR 0.246 NR-AR-LBD 0.3
NR-AhR 0.018 NR-Aromatase 0.922
NR-ER 0.254 NR-ER-LBD 0.456
NR-PPAR-gamma 0.137 SR-ARE 0.773
SR-ATAD5 0.38 SR-HSE 0.094
SR-MMP 0.024 SR-p53 0.041


Similar covalent inhibitors

CI001198

Similarity Score: 0.57

CI001200

Similarity Score: 0.54

CI000266

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.