Compound information

Natural Products
ZC550935
Molecular Formula
C17H26N2O6S
Molecular Weight
386.151157552 g/mol
Structure
IUPAC Name
tert-butyl 4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C17H26N2O6S/c1-17(2,3)25-16(20)18-8-10-19(11-9-18)26(21,22)13-6-7-14(23-4)15(12-13)24-5/h6-7,12H,8-11H2,1-5H3
InChI Key
PIKFROOENOPSCA-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
Source
ZINC000017078866

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 2
Heteroatom Count 9 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 85.38 Å2 LogP 2.127
LogS -2.988 LogD 3.044


Absorption

Property Value Property Value
Pgp inhibitor 0.049 Pgp substrate 0.02
HIA 0.969 F20 % 0.958
F30 % 0.909 Caco-2 -4.46
MDCK -4.923


Distribution

Property Value Property Value
BBB Penetration 0.942 PPB 93.092
VD 1.744 Fu 0.472


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.055 CYP1A2 substrate 0.462
CYP2A6 substrate 0.519 CYP2B6 substrate 0.584
CYP2C19 inhibitor 0.822 CYP2C19 substrate 0.64
CYP2C8 substrate 0.654 CYP2C9 inhibitor 0.05
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.002
CYP2D6 substrate 0.662 CYP2E1 substrate 0.89
CYP3A4 inhibitor 0.29 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.656 CL 5.722


Toxicity

Property Value Property Value
hERG Blockers 0.799 Hepatotoxicity 0.973
Mutagenicity 0.026 Rat Oral Acute Toxicity 0.187
FDAMDD 0.031 Skin Sensitization 0.0
Carcinogenicity 0.908 Eye Corrosion 0.005
Eye Irritation 0.006 Respiratory Toxicity 0.725


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.483 IGC50 2.825
LC50FM 2.375 LC50DM 2.101


Tox21 Pathway

Property Value Property Value
NR-AR 0.501 NR-AR-LBD 0.243
NR-AhR 0.04 NR-Aromatase 0.09
NR-ER 0.295 NR-ER-LBD 0.385
NR-PPAR-gamma 0.099 SR-ARE 0.691
SR-ATAD5 0.393 SR-HSE 0.047
SR-MMP 0.028 SR-p53 0.028


Similar covalent inhibitors

CI000266

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CI001193

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CI001188

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CI001189

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CI001111

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CI001182

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CI001197

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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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CI001191

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CI001186

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CI001187

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CI001190

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CI001192

Similarity Score: 0.53

CI001105

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.