Compound information

Natural Products
ZC1848078
Molecular Formula
C19H30N2O4S
Molecular Weight
382.19262844 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C19H30N2O4S/c1-18(2,3)15-7-9-16(10-8-15)26(23,24)21-13-11-20(12-14-21)17(22)25-19(4,5)6/h7-10H,11-14H2,1-6H3
InChI Key
UICXSMURSGOQKF-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
Source
ZINC000006262708

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 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 3.965
LogS -4.858 LogD 3.912


Absorption

Property Value Property Value
Pgp inhibitor 0.105 Pgp substrate 0.929
HIA 0.964 F20 % 0.92
F30 % 0.961 Caco-2 -4.426
MDCK -4.84


Distribution

Property Value Property Value
BBB Penetration 0.526 PPB 98.162
VD 2.942 Fu 0.863


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.054 CYP1A2 substrate 0.343
CYP2A6 substrate 0.536 CYP2B6 substrate 0.587
CYP2C19 inhibitor 0.856 CYP2C19 substrate 0.555
CYP2C8 substrate 0.54 CYP2C9 inhibitor 0.243
CYP2C9 substrate 0.954 CYP2D6 inhibitor 0.34
CYP2D6 substrate 0.37 CYP2E1 substrate 0.658
CYP3A4 inhibitor 0.522 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.179 CL 7.816


Toxicity

Property Value Property Value
hERG Blockers 0.987 Hepatotoxicity 0.96
Mutagenicity 0.25 Rat Oral Acute Toxicity 0.156
FDAMDD 0.13 Skin Sensitization 0.0
Carcinogenicity 0.904 Eye Corrosion 0.055
Eye Irritation 0.194 Respiratory Toxicity 0.814


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.687 IGC50 3.924
LC50FM 3.147 LC50DM 3.684


Tox21 Pathway

Property Value Property Value
NR-AR 0.131 NR-AR-LBD 0.262
NR-AhR 0.003 NR-Aromatase 0.824
NR-ER 0.201 NR-ER-LBD 0.442
NR-PPAR-gamma 0.154 SR-ARE 0.777
SR-ATAD5 0.305 SR-HSE 0.091
SR-MMP 0.226 SR-p53 0.038


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CI001184

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CI001190

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CI001105

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CI001177

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Similar covalent drugs

No similar covalent drugs found for this compound.