Compound information

Natural Products
ZC1561287
Molecular Formula
C15H20BrFN2O4S
Molecular Weight
422.03111844 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-bromo-2-fluoro-phenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C15H20BrFN2O4S/c1-15(2,3)23-14(20)18-6-8-19(9-7-18)24(21,22)13-5-4-11(16)10-12(13)17/h4-5,10H,6-9H2,1-3H3
InChI Key
KJIIGGDRZPNWLW-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2F)CC1
Source
ZINC000148733525

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 2
Heteroatom Count 9 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 3.333
LogS -4.466 LogD 3.716


Absorption

Property Value Property Value
Pgp inhibitor 0.357 Pgp substrate 0.011
HIA 0.975 F20 % 0.993
F30 % 0.979 Caco-2 -4.503
MDCK -4.934


Distribution

Property Value Property Value
BBB Penetration 0.953 PPB 98.079
VD 2.828 Fu 0.748


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.271 CYP1A2 substrate 0.576
CYP2A6 substrate 0.659 CYP2B6 substrate 0.726
CYP2C19 inhibitor 0.968 CYP2C19 substrate 0.784
CYP2C8 substrate 0.643 CYP2C9 inhibitor 0.666
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.338
CYP2D6 substrate 0.711 CYP2E1 substrate 0.751
CYP3A4 inhibitor 0.223 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.326 CL 6.331


Toxicity

Property Value Property Value
hERG Blockers 0.61 Hepatotoxicity 1.0
Mutagenicity 0.885 Rat Oral Acute Toxicity 0.235
FDAMDD 0.206 Skin Sensitization 0.3
Carcinogenicity 0.984 Eye Corrosion 0.082
Eye Irritation 0.038 Respiratory Toxicity 0.812


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.646 IGC50 4.043
LC50FM 3.154 LC50DM 4.64


Tox21 Pathway

Property Value Property Value
NR-AR 0.244 NR-AR-LBD 0.312
NR-AhR 0.031 NR-Aromatase 0.689
NR-ER 0.248 NR-ER-LBD 0.413
NR-PPAR-gamma 0.132 SR-ARE 0.748
SR-ATAD5 0.383 SR-HSE 0.073
SR-MMP 0.026 SR-p53 0.033


Similar covalent inhibitors

CI001199

Similarity Score: 0.64

CI000266

Similarity Score: 0.52

CI001198

Similarity Score: 0.52

CI001200

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.