Compound information

Natural Products
ZC587441
Molecular Formula
C15H22N2O4S
Molecular Weight
326.130028184 g/mol
Structure
IUPAC Name
tert-butyl 4-(benzenesulfonyl)piperazine-1-carboxylate
InChI
InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(18)16-9-11-17(12-10-16)22(19,20)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChI Key
HIRAJISWISWCGQ-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
Source
ZINC000006563378

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 22 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 2.246
LogS -2.921 LogD 3.205


Absorption

Property Value Property Value
Pgp inhibitor 0.045 Pgp substrate 0.014
HIA 0.965 F20 % 0.98
F30 % 0.947 Caco-2 -4.501
MDCK -4.655


Distribution

Property Value Property Value
BBB Penetration 0.775 PPB 86.552
VD 1.594 Fu 0.685


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.029 CYP1A2 substrate 0.388
CYP2A6 substrate 0.75 CYP2B6 substrate 0.764
CYP2C19 inhibitor 0.881 CYP2C19 substrate 0.76
CYP2C8 substrate 0.581 CYP2C9 inhibitor 0.106
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.026
CYP2D6 substrate 0.727 CYP2E1 substrate 0.92
CYP3A4 inhibitor 0.037 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.599 CL 6.355


Toxicity

Property Value Property Value
hERG Blockers 0.538 Hepatotoxicity 0.987
Mutagenicity 0.22 Rat Oral Acute Toxicity 0.237
FDAMDD 0.093 Skin Sensitization 0.0
Carcinogenicity 0.962 Eye Corrosion 0.01
Eye Irritation 0.262 Respiratory Toxicity 0.366


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.766 IGC50 2.982
LC50FM 2.663 LC50DM 3.427


Tox21 Pathway

Property Value Property Value
NR-AR 0.23 NR-AR-LBD 0.326
NR-AhR 0.033 NR-Aromatase 0.12
NR-ER 0.238 NR-ER-LBD 0.375
NR-PPAR-gamma 0.108 SR-ARE 0.692
SR-ATAD5 0.388 SR-HSE 0.087
SR-MMP 0.016 SR-p53 0.025


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CI001184

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CI001185

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CI001188

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CI001192

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CI001186

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CI001187

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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.