Compound information

Natural Products
ZC442280
Molecular Formula
C15H21N3O6S
Molecular Weight
371.115106392 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C15H21N3O6S/c1-15(2,3)24-14(19)16-8-10-17(11-9-16)25(22,23)13-6-4-12(5-7-13)18(20)21/h4-7H,8-11H2,1-3H3
InChI Key
FNYGSFIGPKAOOG-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
Source
ZINC000006386391

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 2
Heteroatom Count 10 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 110.06 Å2 LogP 2.253
LogS -3.967 LogD 2.853


Absorption

Property Value Property Value
Pgp inhibitor 0.04 Pgp substrate 0.013
HIA 0.968 F20 % 0.945
F30 % 0.911 Caco-2 -4.424
MDCK -4.872


Distribution

Property Value Property Value
BBB Penetration 0.349 PPB 90.321
VD 1.214 Fu 0.634


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.033 CYP1A2 substrate 0.569
CYP2A6 substrate 0.789 CYP2B6 substrate 0.648
CYP2C19 inhibitor 0.795 CYP2C19 substrate 0.864
CYP2C8 substrate 0.668 CYP2C9 inhibitor 0.339
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.253
CYP2D6 substrate 0.765 CYP2E1 substrate 0.94
CYP3A4 inhibitor 0.051 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.264 CL 7.587


Toxicity

Property Value Property Value
hERG Blockers 0.959 Hepatotoxicity 0.995
Mutagenicity 0.924 Rat Oral Acute Toxicity 0.338
FDAMDD 0.036 Skin Sensitization 0.851
Carcinogenicity 0.757 Eye Corrosion 0.007
Eye Irritation 0.094 Respiratory Toxicity 0.67


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.835 IGC50 3.746
LC50FM 2.67 LC50DM 3.407


Tox21 Pathway

Property Value Property Value
NR-AR 0.259 NR-AR-LBD 0.388
NR-AhR 0.042 NR-Aromatase 0.309
NR-ER 0.238 NR-ER-LBD 0.503
NR-PPAR-gamma 0.118 SR-ARE 0.779
SR-ATAD5 0.396 SR-HSE 0.08
SR-MMP 0.062 SR-p53 0.03


Similar covalent inhibitors

CI000266

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CI001193

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CI001111

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CI001182

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CI001155

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CI001181

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CI001183

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CI001184

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CI001185

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CI001188

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CI001189

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CI001191

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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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Similar covalent drugs

No similar covalent drugs found for this compound.