Compound information

Natural Products
ZC710942
Molecular Formula
C16H22N2O6S
Molecular Weight
370.119857424 g/mol
Structure
IUPAC Name
4-(4-tert-butoxycarbonylpiperazin-1-yl)sulfonylbenzoic acid
InChI
InChI=1S/C16H22N2O6S/c1-16(2,3)24-15(21)17-8-10-18(11-9-17)25(22,23)13-6-4-12(5-7-13)14(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)
InChI Key
BXAHCUDDQZXTCY-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
Source
ZINC000013461372

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 2
Heteroatom Count 9 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 104.22 Å2 LogP 2.25
LogS -3.437 LogD 1.463


Absorption

Property Value Property Value
Pgp inhibitor 0.005 Pgp substrate 0.053
HIA 0.961 F20 % 0.675
F30 % 0.657 Caco-2 -5.123
MDCK -5.417


Distribution

Property Value Property Value
BBB Penetration 0.109 PPB 85.727
VD 0.735 Fu 0.569


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.018 CYP1A2 substrate 0.36
CYP2A6 substrate 0.474 CYP2B6 substrate 0.576
CYP2C19 inhibitor 0.055 CYP2C19 substrate 0.686
CYP2C8 substrate 0.534 CYP2C9 inhibitor 0.047
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.013
CYP2D6 substrate 0.459 CYP2E1 substrate 0.762
CYP3A4 inhibitor 0.005 CYP3A4 substrate 0.958


Excretion

Property Value Property Value
T1/2 0.739 CL 4.44


Toxicity

Property Value Property Value
hERG Blockers 0.337 Hepatotoxicity 0.558
Mutagenicity 0.023 Rat Oral Acute Toxicity 0.019
FDAMDD 0.009 Skin Sensitization 0.0
Carcinogenicity 0.086 Eye Corrosion 0.001
Eye Irritation 0.045 Respiratory Toxicity 0.011


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.762 IGC50 2.14
LC50FM 0.744 LC50DM 2.099


Tox21 Pathway

Property Value Property Value
NR-AR 0.277 NR-AR-LBD 0.285
NR-AhR 0.031 NR-Aromatase 0.039
NR-ER 0.237 NR-ER-LBD 0.431
NR-PPAR-gamma 0.183 SR-ARE 0.231
SR-ATAD5 0.345 SR-HSE 0.061
SR-MMP 0.011 SR-p53 0.042


Similar covalent inhibitors

CI000266

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CI001191

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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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CI001192

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CI001186

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CI001187

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CI001190

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CI001105

Similarity Score: 0.54

CI001177

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.