Compound information

Natural Products
ZC1635489
Molecular Formula
C16H23BrN2O4S
Molecular Weight
418.056190316 g/mol
Structure
IUPAC Name
tert-butyl 4-(3-bromo-4-methyl-phenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C16H23BrN2O4S/c1-12-5-6-13(11-14(12)17)24(21,22)19-9-7-18(8-10-19)15(20)23-16(2,3)4/h5-6,11H,7-10H2,1-4H3
InChI Key
FZSFGOWSJGUTOY-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1Br
Source
ZINC000514269722

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 2
Heteroatom Count 8 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 3.465
LogS -4.854 LogD 3.919


Absorption

Property Value Property Value
Pgp inhibitor 0.118 Pgp substrate 0.012
HIA 0.968 F20 % 0.992
F30 % 0.971 Caco-2 -4.547
MDCK -4.792


Distribution

Property Value Property Value
BBB Penetration 0.867 PPB 98.077
VD 2.617 Fu 0.791


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.153 CYP1A2 substrate 0.503
CYP2A6 substrate 0.656 CYP2B6 substrate 0.683
CYP2C19 inhibitor 0.968 CYP2C19 substrate 0.793
CYP2C8 substrate 0.684 CYP2C9 inhibitor 0.737
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.06
CYP2D6 substrate 0.714 CYP2E1 substrate 0.813
CYP3A4 inhibitor 0.342 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.288 CL 6.298


Toxicity

Property Value Property Value
hERG Blockers 0.865 Hepatotoxicity 0.997
Mutagenicity 0.608 Rat Oral Acute Toxicity 0.157
FDAMDD 0.107 Skin Sensitization 0.009
Carcinogenicity 0.951 Eye Corrosion 0.025
Eye Irritation 0.067 Respiratory Toxicity 0.656


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.637 IGC50 4.219
LC50FM 2.852 LC50DM 4.028


Tox21 Pathway

Property Value Property Value
NR-AR 0.238 NR-AR-LBD 0.284
NR-AhR 0.026 NR-Aromatase 0.549
NR-ER 0.246 NR-ER-LBD 0.398
NR-PPAR-gamma 0.127 SR-ARE 0.698
SR-ATAD5 0.37 SR-HSE 0.094
SR-MMP 0.027 SR-p53 0.032


Similar covalent inhibitors

CI000266

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CI001185

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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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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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CI001198

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CI001105

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Similar covalent drugs

No similar covalent drugs found for this compound.