Compound information

Natural Products
ZC1131295
Molecular Formula
C18H26N2O6S
Molecular Weight
398.151157552 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-ethoxycarbonylphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C18H26N2O6S/c1-5-25-16(21)14-6-8-15(9-7-14)27(23,24)20-12-10-19(11-13-20)17(22)26-18(2,3)4/h6-9H,5,10-13H2,1-4H3
InChI Key
DHXSCPFBGFSMTM-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
Source
ZINC000105435865

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 27 Ring Count 2
Heteroatom Count 9 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 93.22 Å2 LogP 2.868
LogS -3.997 LogD 3.427


Absorption

Property Value Property Value
Pgp inhibitor 0.133 Pgp substrate 0.024
HIA 0.971 F20 % 0.032
F30 % 0.759 Caco-2 -4.521
MDCK -4.687


Distribution

Property Value Property Value
BBB Penetration 0.14 PPB 79.967
VD 1.802 Fu 0.857


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.189 CYP1A2 substrate 0.46
CYP2A6 substrate 0.699 CYP2B6 substrate 0.692
CYP2C19 inhibitor 0.785 CYP2C19 substrate 0.778
CYP2C8 substrate 0.519 CYP2C9 inhibitor 0.811
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.217
CYP2D6 substrate 0.553 CYP2E1 substrate 0.524
CYP3A4 inhibitor 0.078 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.437 CL 7.31


Toxicity

Property Value Property Value
hERG Blockers 0.613 Hepatotoxicity 0.408
Mutagenicity 0.076 Rat Oral Acute Toxicity 0.013
FDAMDD 0.011 Skin Sensitization 0.0
Carcinogenicity 0.08 Eye Corrosion 0.001
Eye Irritation 0.036 Respiratory Toxicity 0.025


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.911 IGC50 3.792
LC50FM 2.949 LC50DM 2.526


Tox21 Pathway

Property Value Property Value
NR-AR 0.278 NR-AR-LBD 0.272
NR-AhR 0.038 NR-Aromatase 0.058
NR-ER 0.291 NR-ER-LBD 0.478
NR-PPAR-gamma 0.115 SR-ARE 0.663
SR-ATAD5 0.398 SR-HSE 0.065
SR-MMP 0.02 SR-p53 0.027


Similar covalent inhibitors

CI001191

Similarity Score: 0.64

CI000266

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CI001193

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CI001111

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CI001182

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CI001192

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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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CI001190

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CI001188

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CI001189

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CI001186

Similarity Score: 0.53

CI001187

Similarity Score: 0.53

CI001201

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.