Compound information

Natural Products
ZC924483
Molecular Formula
C16H24N2O4S
Molecular Weight
340.145678248 g/mol
Structure
IUPAC Name
tert-butyl 4-(p-tolylsulfonyl)piperazine-1-carboxylate
InChI
InChI=1S/C16H24N2O4S/c1-13-5-7-14(8-6-13)23(20,21)18-11-9-17(10-12-18)15(19)22-16(2,3)4/h5-8H,9-12H2,1-4H3
InChI Key
RMMKVNCWKMPISN-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
Source
ZINC000017071256

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 2.759
LogS -3.671 LogD 3.529


Absorption

Property Value Property Value
Pgp inhibitor 0.075 Pgp substrate 0.016
HIA 0.972 F20 % 0.992
F30 % 0.967 Caco-2 -4.394
MDCK -4.805


Distribution

Property Value Property Value
BBB Penetration 0.711 PPB 91.591
VD 2.034 Fu 0.806


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.03 CYP1A2 substrate 0.492
CYP2A6 substrate 0.636 CYP2B6 substrate 0.659
CYP2C19 inhibitor 0.901 CYP2C19 substrate 0.838
CYP2C8 substrate 0.667 CYP2C9 inhibitor 0.642
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.051
CYP2D6 substrate 0.899 CYP2E1 substrate 0.903
CYP3A4 inhibitor 0.174 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.385 CL 7.174


Toxicity

Property Value Property Value
hERG Blockers 0.985 Hepatotoxicity 0.95
Mutagenicity 0.223 Rat Oral Acute Toxicity 0.14
FDAMDD 0.036 Skin Sensitization 0.0
Carcinogenicity 0.889 Eye Corrosion 0.01
Eye Irritation 0.089 Respiratory Toxicity 0.097


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.732 IGC50 3.237
LC50FM 2.766 LC50DM 2.456


Tox21 Pathway

Property Value Property Value
NR-AR 0.226 NR-AR-LBD 0.273
NR-AhR 0.026 NR-Aromatase 0.375
NR-ER 0.242 NR-ER-LBD 0.369
NR-PPAR-gamma 0.125 SR-ARE 0.759
SR-ATAD5 0.375 SR-HSE 0.077
SR-MMP 0.017 SR-p53 0.026


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CI001105

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CI001177

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CI001198

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Similar covalent drugs

No similar covalent drugs found for this compound.