Compound information

Natural Products
ZC373793
Molecular Formula
C14H20N2O4S
Molecular Weight
312.11437812 g/mol
Structure
IUPAC Name
ethyl 4-(p-tolylsulfonyl)piperazine-1-carboxylate
InChI
InChI=1S/C14H20N2O4S/c1-3-20-14(17)15-8-10-16(11-9-15)21(18,19)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3
InChI Key
QAANTRUGYDHFPN-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
Source
ZINC000000122636

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 21 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 2.066
LogS -3.018 LogD 2.4


Absorption

Property Value Property Value
Pgp inhibitor 0.034 Pgp substrate 0.047
HIA 0.98 F20 % 0.987
F30 % 0.88 Caco-2 -4.326
MDCK -4.793


Distribution

Property Value Property Value
BBB Penetration 0.731 PPB 85.579
VD 1.009 Fu 0.831


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.049 CYP1A2 substrate 0.566
CYP2A6 substrate 0.667 CYP2B6 substrate 0.67
CYP2C19 inhibitor 0.807 CYP2C19 substrate 0.838
CYP2C8 substrate 0.716 CYP2C9 inhibitor 0.813
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.017
CYP2D6 substrate 0.817 CYP2E1 substrate 0.747
CYP3A4 inhibitor 0.042 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.455 CL 5.426


Toxicity

Property Value Property Value
hERG Blockers 0.402 Hepatotoxicity 0.606
Mutagenicity 0.162 Rat Oral Acute Toxicity 0.186
FDAMDD 0.092 Skin Sensitization 0.0
Carcinogenicity 0.747 Eye Corrosion 0.003
Eye Irritation 0.058 Respiratory Toxicity 0.086


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.683 IGC50 3.091
LC50FM 2.712 LC50DM 0.801


Tox21 Pathway

Property Value Property Value
NR-AR 0.299 NR-AR-LBD 0.352
NR-AhR 0.059 NR-Aromatase 0.08
NR-ER 0.271 NR-ER-LBD 0.371
NR-PPAR-gamma 0.131 SR-ARE 0.371
SR-ATAD5 0.288 SR-HSE 0.076
SR-MMP 0.012 SR-p53 0.025


Similar covalent inhibitors

CI001201

Similarity Score: 0.66

CI001194

Similarity Score: 0.57

CI001195

Similarity Score: 0.56

CI000266

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.