Compound information

Natural Products
ZC1033472
Molecular Formula
C17H26N2O5S
Molecular Weight
370.156242932 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-ethoxyphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C17H26N2O5S/c1-5-23-14-6-8-15(9-7-14)25(21,22)19-12-10-18(11-13-19)16(20)24-17(2,3)4/h6-9H,5,10-13H2,1-4H3
InChI Key
REQNBXHEDHQWHP-UHFFFAOYSA-N
SMILES
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
Source
ZINC000039320681

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 2
Heteroatom Count 8 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 76.15 Å2 LogP 2.823
LogS -3.905 LogD 3.577


Absorption

Property Value Property Value
Pgp inhibitor 0.142 Pgp substrate 0.014
HIA 0.969 F20 % 0.989
F30 % 0.959 Caco-2 -4.374
MDCK -4.777


Distribution

Property Value Property Value
BBB Penetration 0.439 PPB 85.324
VD 2.404 Fu 0.55


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.102 CYP1A2 substrate 0.472
CYP2A6 substrate 0.719 CYP2B6 substrate 0.723
CYP2C19 inhibitor 0.874 CYP2C19 substrate 0.789
CYP2C8 substrate 0.587 CYP2C9 inhibitor 0.512
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.034
CYP2D6 substrate 0.826 CYP2E1 substrate 0.841
CYP3A4 inhibitor 0.18 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.331 CL 7.211


Toxicity

Property Value Property Value
hERG Blockers 0.621 Hepatotoxicity 0.924
Mutagenicity 0.075 Rat Oral Acute Toxicity 0.201
FDAMDD 0.025 Skin Sensitization 0.0
Carcinogenicity 0.747 Eye Corrosion 0.002
Eye Irritation 0.013 Respiratory Toxicity 0.459


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.58 IGC50 3.341
LC50FM 2.794 LC50DM 2.313


Tox21 Pathway

Property Value Property Value
NR-AR 0.255 NR-AR-LBD 0.275
NR-AhR 0.058 NR-Aromatase 0.466
NR-ER 0.272 NR-ER-LBD 0.414
NR-PPAR-gamma 0.127 SR-ARE 0.78
SR-ATAD5 0.383 SR-HSE 0.084
SR-MMP 0.041 SR-p53 0.028


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CI001187

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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.