Compound information

Natural Products
ZC1563887
Molecular Formula
C15H21BrN2O4S
Molecular Weight
404.040540252 g/mol
Structure
IUPAC Name
tert-butyl 4-(3-bromophenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)17-7-9-18(10-8-17)23(20,21)13-6-4-5-12(16)11-13/h4-6,11H,7-10H2,1-3H3
InChI Key
OCPBBZQADAOTDT-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
Source
ZINC000042750170

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 3.125
LogS -4.07 LogD 3.76


Absorption

Property Value Property Value
Pgp inhibitor 0.106 Pgp substrate 0.01
HIA 0.971 F20 % 0.987
F30 % 0.975 Caco-2 -4.428
MDCK -4.901


Distribution

Property Value Property Value
BBB Penetration 0.914 PPB 95.702
VD 1.839 Fu 0.706


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.016 CYP1A2 substrate 0.575
CYP2A6 substrate 0.623 CYP2B6 substrate 0.717
CYP2C19 inhibitor 0.976 CYP2C19 substrate 0.808
CYP2C8 substrate 0.678 CYP2C9 inhibitor 0.758
CYP2C9 substrate 0.998 CYP2D6 inhibitor 0.032
CYP2D6 substrate 0.774 CYP2E1 substrate 0.808
CYP3A4 inhibitor 0.273 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.486 CL 6.353


Toxicity

Property Value Property Value
hERG Blockers 0.697 Hepatotoxicity 0.999
Mutagenicity 0.375 Rat Oral Acute Toxicity 0.41
FDAMDD 0.208 Skin Sensitization 0.058
Carcinogenicity 0.98 Eye Corrosion 0.094
Eye Irritation 0.099 Respiratory Toxicity 0.747


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.59 IGC50 3.599
LC50FM 3.118 LC50DM 4.234


Tox21 Pathway

Property Value Property Value
NR-AR 0.2 NR-AR-LBD 0.298
NR-AhR 0.026 NR-Aromatase 0.263
NR-ER 0.245 NR-ER-LBD 0.367
NR-PPAR-gamma 0.117 SR-ARE 0.733
SR-ATAD5 0.382 SR-HSE 0.084
SR-MMP 0.021 SR-p53 0.027


Similar covalent inhibitors

CI000266

Similarity Score: 0.59

CI001193

Similarity Score: 0.56

CI001185

Similarity Score: 0.55

CI001111

Similarity Score: 0.54

CI001182

Similarity Score: 0.54

CI001155

Similarity Score: 0.53

CI001181

Similarity Score: 0.53

CI001183

Similarity Score: 0.53

CI001184

Similarity Score: 0.53

CI001188

Similarity Score: 0.52

CI001189

Similarity Score: 0.52

CI001191

Similarity Score: 0.52

CI001192

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.