Compound information

Natural Products
ZC1873927
Molecular Formula
C18H28N2O4S
Molecular Weight
368.176978376 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-isopropylphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C18H28N2O4S/c1-14(2)15-6-8-16(9-7-15)25(22,23)20-12-10-19(11-13-20)17(21)24-18(3,4)5/h6-9,14H,10-13H2,1-5H3
InChI Key
SNNOWABMPFQEAH-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
Source
ZINC000017075617

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 3.561
LogS -4.615 LogD 3.836


Absorption

Property Value Property Value
Pgp inhibitor 0.058 Pgp substrate 0.495
HIA 0.969 F20 % 0.989
F30 % 0.975 Caco-2 -4.418
MDCK -4.845


Distribution

Property Value Property Value
BBB Penetration 0.435 PPB 95.28
VD 2.258 Fu 1.028


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.053 CYP1A2 substrate 0.378
CYP2A6 substrate 0.604 CYP2B6 substrate 0.659
CYP2C19 inhibitor 0.857 CYP2C19 substrate 0.743
CYP2C8 substrate 0.625 CYP2C9 inhibitor 0.376
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.28
CYP2D6 substrate 0.667 CYP2E1 substrate 0.475
CYP3A4 inhibitor 0.511 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.23 CL 7.388


Toxicity

Property Value Property Value
hERG Blockers 0.976 Hepatotoxicity 0.903
Mutagenicity 0.046 Rat Oral Acute Toxicity 0.141
FDAMDD 0.028 Skin Sensitization 0.0
Carcinogenicity 0.94 Eye Corrosion 0.008
Eye Irritation 0.041 Respiratory Toxicity 0.436


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.761 IGC50 3.601
LC50FM 3.144 LC50DM 3.047


Tox21 Pathway

Property Value Property Value
NR-AR 0.191 NR-AR-LBD 0.252
NR-AhR 0.011 NR-Aromatase 0.718
NR-ER 0.221 NR-ER-LBD 0.405
NR-PPAR-gamma 0.138 SR-ARE 0.761
SR-ATAD5 0.37 SR-HSE 0.082
SR-MMP 0.026 SR-p53 0.029


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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CI001105

Similarity Score: 0.53

CI001177

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Similar covalent drugs

No similar covalent drugs found for this compound.