Compound information

Natural Products
ZC1561620
Molecular Formula
C15H21BrN2O4S
Molecular Weight
404.040540252 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)17-8-10-18(11-9-17)23(20,21)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3
InChI Key
AQKVPXFKSGCQHL-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
Source
ZINC000040456674

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 2
Heteroatom Count 8 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 3.126
LogS -4.175 LogD 3.715


Absorption

Property Value Property Value
Pgp inhibitor 0.058 Pgp substrate 0.011
HIA 0.974 F20 % 0.994
F30 % 0.975 Caco-2 -4.381
MDCK -4.864


Distribution

Property Value Property Value
BBB Penetration 0.893 PPB 95.826
VD 1.997 Fu 0.747


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.093 CYP1A2 substrate 0.485
CYP2A6 substrate 0.633 CYP2B6 substrate 0.658
CYP2C19 inhibitor 0.944 CYP2C19 substrate 0.843
CYP2C8 substrate 0.662 CYP2C9 inhibitor 0.749
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.116
CYP2D6 substrate 0.881 CYP2E1 substrate 0.902
CYP3A4 inhibitor 0.161 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.286 CL 6.446


Toxicity

Property Value Property Value
hERG Blockers 0.82 Hepatotoxicity 0.999
Mutagenicity 0.32 Rat Oral Acute Toxicity 0.335
FDAMDD 0.123 Skin Sensitization 0.081
Carcinogenicity 0.965 Eye Corrosion 0.132
Eye Irritation 0.081 Respiratory Toxicity 0.636


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.713 IGC50 3.521
LC50FM 2.977 LC50DM 4.049


Tox21 Pathway

Property Value Property Value
NR-AR 0.192 NR-AR-LBD 0.288
NR-AhR 0.029 NR-Aromatase 0.324
NR-ER 0.237 NR-ER-LBD 0.399
NR-PPAR-gamma 0.125 SR-ARE 0.75
SR-ATAD5 0.38 SR-HSE 0.087
SR-MMP 0.028 SR-p53 0.027


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CI001184

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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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Similar covalent drugs

No similar covalent drugs found for this compound.