Compound information

Natural Products
ZC1036362
Molecular Formula
C16H23FN2O5S
Molecular Weight
374.131171056 g/mol
Structure
IUPAC Name
tert-butyl 4-(3-fluoro-4-methoxy-phenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C16H23FN2O5S/c1-16(2,3)24-15(20)18-7-9-19(10-8-18)25(21,22)12-5-6-14(23-4)13(17)11-12/h5-6,11H,7-10H2,1-4H3
InChI Key
KALZNPRGYXGWEA-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1F
Source
ZINC000030329514

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 0
Topological Polar Surface Area 76.15 Å2 LogP 2.623
LogS -3.623 LogD 3.327


Absorption

Property Value Property Value
Pgp inhibitor 0.058 Pgp substrate 0.014
HIA 0.97 F20 % 0.966
F30 % 0.946 Caco-2 -4.416
MDCK -4.906


Distribution

Property Value Property Value
BBB Penetration 0.818 PPB 92.765
VD 2.156 Fu 0.561


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.325 CYP1A2 substrate 0.456
CYP2A6 substrate 0.577 CYP2B6 substrate 0.651
CYP2C19 inhibitor 0.912 CYP2C19 substrate 0.746
CYP2C8 substrate 0.649 CYP2C9 inhibitor 0.257
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.017
CYP2D6 substrate 0.697 CYP2E1 substrate 0.815
CYP3A4 inhibitor 0.154 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.426 CL 7.405


Toxicity

Property Value Property Value
hERG Blockers 0.855 Hepatotoxicity 0.996
Mutagenicity 0.336 Rat Oral Acute Toxicity 0.289
FDAMDD 0.049 Skin Sensitization 0.0
Carcinogenicity 0.941 Eye Corrosion 0.007
Eye Irritation 0.006 Respiratory Toxicity 0.676


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.606 IGC50 3.493
LC50FM 2.061 LC50DM 2.49


Tox21 Pathway

Property Value Property Value
NR-AR 0.408 NR-AR-LBD 0.283
NR-AhR 0.039 NR-Aromatase 0.323
NR-ER 0.267 NR-ER-LBD 0.417
NR-PPAR-gamma 0.116 SR-ARE 0.719
SR-ATAD5 0.382 SR-HSE 0.057
SR-MMP 0.026 SR-p53 0.028


Similar covalent inhibitors

CI000266

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CI001181

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CI001193

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CI001111

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CI001155

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CI001183

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CI001184

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CI001185

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CI001197

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CI001186

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CI001187

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CI001188

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CI001189

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CI001191

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CI001199

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CI001192

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Similar covalent drugs

No similar covalent drugs found for this compound.