Compound information

Natural Products
ZC706331
Molecular Formula
C16H24N2O5S
Molecular Weight
356.140592868 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C16H24N2O5S/c1-16(2,3)23-15(19)17-9-11-18(12-10-17)24(20,21)14-7-5-13(22-4)6-8-14/h5-8H,9-12H2,1-4H3
InChI Key
BBOLBYANJVSMEQ-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
Source
ZINC000001459155

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 2
Heteroatom Count 8 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 76.15 Å2 LogP 2.356
LogS -3.275 LogD 3.301


Absorption

Property Value Property Value
Pgp inhibitor 0.046 Pgp substrate 0.012
HIA 0.969 F20 % 0.971
F30 % 0.924 Caco-2 -4.423
MDCK -4.855


Distribution

Property Value Property Value
BBB Penetration 0.584 PPB 90.656
VD 1.972 Fu 0.449


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.06 CYP1A2 substrate 0.419
CYP2A6 substrate 0.556 CYP2B6 substrate 0.644
CYP2C19 inhibitor 0.774 CYP2C19 substrate 0.782
CYP2C8 substrate 0.633 CYP2C9 inhibitor 0.209
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.046
CYP2D6 substrate 0.886 CYP2E1 substrate 0.876
CYP3A4 inhibitor 0.194 CYP3A4 substrate 0.995


Excretion

Property Value Property Value
T1/2 0.419 CL 7.793


Toxicity

Property Value Property Value
hERG Blockers 0.826 Hepatotoxicity 0.946
Mutagenicity 0.146 Rat Oral Acute Toxicity 0.25
FDAMDD 0.042 Skin Sensitization 0.0
Carcinogenicity 0.813 Eye Corrosion 0.006
Eye Irritation 0.01 Respiratory Toxicity 0.525


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.587 IGC50 3.252
LC50FM 2.386 LC50DM 1.44


Tox21 Pathway

Property Value Property Value
NR-AR 0.378 NR-AR-LBD 0.266
NR-AhR 0.034 NR-Aromatase 0.209
NR-ER 0.268 NR-ER-LBD 0.384
NR-PPAR-gamma 0.118 SR-ARE 0.697
SR-ATAD5 0.387 SR-HSE 0.063
SR-MMP 0.018 SR-p53 0.025


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CI001188

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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

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CI001177

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CI001197

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Similar covalent drugs

No similar covalent drugs found for this compound.