Compound information

Natural Products
ZC1457244
Molecular Formula
C17H26N2O4S
Molecular Weight
354.161328312 g/mol
Structure
IUPAC Name
tert-butyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C17H26N2O4S/c1-13-6-7-15(12-14(13)2)24(21,22)19-10-8-18(9-11-19)16(20)23-17(3,4)5/h6-7,12H,8-11H2,1-5H3
InChI Key
SDSUCHKQONXNQL-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1C
Source
ZINC000006923849

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 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 3.167
LogS -4.353 LogD 3.7


Absorption

Property Value Property Value
Pgp inhibitor 0.073 Pgp substrate 0.012
HIA 0.973 F20 % 0.99
F30 % 0.975 Caco-2 -4.396
MDCK -4.825


Distribution

Property Value Property Value
BBB Penetration 0.79 PPB 96.066
VD 2.426 Fu 0.903


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.063 CYP1A2 substrate 0.539
CYP2A6 substrate 0.688 CYP2B6 substrate 0.692
CYP2C19 inhibitor 0.935 CYP2C19 substrate 0.806
CYP2C8 substrate 0.694 CYP2C9 inhibitor 0.447
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.048
CYP2D6 substrate 0.791 CYP2E1 substrate 0.911
CYP3A4 inhibitor 0.389 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.313 CL 7.295


Toxicity

Property Value Property Value
hERG Blockers 0.829 Hepatotoxicity 0.974
Mutagenicity 0.131 Rat Oral Acute Toxicity 0.068
FDAMDD 0.056 Skin Sensitization 0.001
Carcinogenicity 0.975 Eye Corrosion 0.009
Eye Irritation 0.076 Respiratory Toxicity 0.371


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.698 IGC50 3.623
LC50FM 2.956 LC50DM 2.62


Tox21 Pathway

Property Value Property Value
NR-AR 0.25 NR-AR-LBD 0.267
NR-AhR 0.024 NR-Aromatase 0.662
NR-ER 0.247 NR-ER-LBD 0.379
NR-PPAR-gamma 0.128 SR-ARE 0.71
SR-ATAD5 0.362 SR-HSE 0.074
SR-MMP 0.018 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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CI001198

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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.