Compound information

Natural Products
ZC1968708
Molecular Formula
C19H30N2O4S
Molecular Weight
382.19262844 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-butylphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C19H30N2O4S/c1-5-6-7-16-8-10-17(11-9-16)26(23,24)21-14-12-20(13-15-21)18(22)25-19(2,3)4/h8-11H,5-7,12-15H2,1-4H3
InChI Key
ADVAXSIQIAOCKS-UHFFFAOYSA-N
SMILES
CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
Source
ZINC000017078166

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 4.245
LogS -5.09 LogD 4.062


Absorption

Property Value Property Value
Pgp inhibitor 0.728 Pgp substrate 0.014
HIA 0.969 F20 % 0.987
F30 % 0.97 Caco-2 -4.362
MDCK -4.851


Distribution

Property Value Property Value
BBB Penetration 0.886 PPB 99.018
VD 2.299 Fu 1.314


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.095 CYP1A2 substrate 0.54
CYP2A6 substrate 0.709 CYP2B6 substrate 0.7
CYP2C19 inhibitor 0.946 CYP2C19 substrate 0.796
CYP2C8 substrate 0.617 CYP2C9 inhibitor 0.86
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.178
CYP2D6 substrate 0.772 CYP2E1 substrate 0.713
CYP3A4 inhibitor 0.338 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.209 CL 6.678


Toxicity

Property Value Property Value
hERG Blockers 0.993 Hepatotoxicity 0.789
Mutagenicity 0.048 Rat Oral Acute Toxicity 0.15
FDAMDD 0.09 Skin Sensitization 0.0
Carcinogenicity 0.708 Eye Corrosion 0.005
Eye Irritation 0.026 Respiratory Toxicity 0.672


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.511 IGC50 3.974
LC50FM 3.243 LC50DM 2.966


Tox21 Pathway

Property Value Property Value
NR-AR 0.171 NR-AR-LBD 0.254
NR-AhR 0.033 NR-Aromatase 0.873
NR-ER 0.262 NR-ER-LBD 0.411
NR-PPAR-gamma 0.16 SR-ARE 0.77
SR-ATAD5 0.369 SR-HSE 0.12
SR-MMP 0.113 SR-p53 0.03


Similar covalent inhibitors

CI000266

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CI001193

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CI001191

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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

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CI001187

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.