Compound information

Natural Products
ZC945116
Molecular Formula
C15H21FN2O4S
Molecular Weight
344.120606372 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C15H21FN2O4S/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
CLCFATZMABJSNA-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
Source
ZINC000006761758

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 2.45
LogS -3.362 LogD 3.358


Absorption

Property Value Property Value
Pgp inhibitor 0.054 Pgp substrate 0.012
HIA 0.972 F20 % 0.994
F30 % 0.974 Caco-2 -4.391
MDCK -4.785


Distribution

Property Value Property Value
BBB Penetration 0.864 PPB 92.072
VD 2.286 Fu 0.694


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.04 CYP1A2 substrate 0.478
CYP2A6 substrate 0.634 CYP2B6 substrate 0.661
CYP2C19 inhibitor 0.891 CYP2C19 substrate 0.837
CYP2C8 substrate 0.669 CYP2C9 inhibitor 0.523
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.057
CYP2D6 substrate 0.885 CYP2E1 substrate 0.894
CYP3A4 inhibitor 0.117 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.231 CL 7.175


Toxicity

Property Value Property Value
hERG Blockers 0.848 Hepatotoxicity 0.993
Mutagenicity 0.23 Rat Oral Acute Toxicity 0.267
FDAMDD 0.061 Skin Sensitization 0.0
Carcinogenicity 0.95 Eye Corrosion 0.013
Eye Irritation 0.049 Respiratory Toxicity 0.237


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.754 IGC50 2.915
LC50FM 2.04 LC50DM 3.365


Tox21 Pathway

Property Value Property Value
NR-AR 0.229 NR-AR-LBD 0.29
NR-AhR 0.031 NR-Aromatase 0.411
NR-ER 0.242 NR-ER-LBD 0.391
NR-PPAR-gamma 0.122 SR-ARE 0.763
SR-ATAD5 0.385 SR-HSE 0.07
SR-MMP 0.019 SR-p53 0.027


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Similar covalent drugs

No similar covalent drugs found for this compound.