Compound information

Natural Products
ZC457236
Molecular Formula
C13H18N2O4S
Molecular Weight
298.098728056 g/mol
Structure
IUPAC Name
ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate
InChI
InChI=1S/C13H18N2O4S/c1-2-19-13(16)14-8-10-15(11-9-14)20(17,18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChI Key
QJAUYXLZQGTBOP-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
Source
ZINC000000168060

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 20 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 1.478
LogS -2.353 LogD 1.698


Absorption

Property Value Property Value
Pgp inhibitor 0.018 Pgp substrate 0.022
HIA 0.974 F20 % 0.965
F30 % 0.782 Caco-2 -4.369
MDCK -4.62


Distribution

Property Value Property Value
BBB Penetration 0.816 PPB 79.704
VD 0.705 Fu 0.728


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.036 CYP1A2 substrate 0.476
CYP2A6 substrate 0.768 CYP2B6 substrate 0.719
CYP2C19 inhibitor 0.773 CYP2C19 substrate 0.82
CYP2C8 substrate 0.588 CYP2C9 inhibitor 0.486
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.006
CYP2D6 substrate 0.461 CYP2E1 substrate 0.795
CYP3A4 inhibitor 0.005 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.659 CL 4.545


Toxicity

Property Value Property Value
hERG Blockers 0.058 Hepatotoxicity 0.789
Mutagenicity 0.12 Rat Oral Acute Toxicity 0.31
FDAMDD 0.285 Skin Sensitization 0.0
Carcinogenicity 0.836 Eye Corrosion 0.003
Eye Irritation 0.169 Respiratory Toxicity 0.192


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.688 IGC50 2.915
LC50FM 2.717 LC50DM 1.793


Tox21 Pathway

Property Value Property Value
NR-AR 0.314 NR-AR-LBD 0.393
NR-AhR 0.041 NR-Aromatase 0.03
NR-ER 0.28 NR-ER-LBD 0.373
NR-PPAR-gamma 0.117 SR-ARE 0.188
SR-ATAD5 0.311 SR-HSE 0.087
SR-MMP 0.011 SR-p53 0.023


Similar covalent inhibitors

CI001194

Similarity Score: 0.63

CI001195

Similarity Score: 0.62

CI001201

Similarity Score: 0.62

CI001108

Similarity Score: 0.54

CI001167

Similarity Score: 0.53

CI001109

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.