Compound information

Natural Products
ZC159023
Molecular Formula
C12H15FN2O4S
Molecular Weight
302.07365618 g/mol
Structure
IUPAC Name
methyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C12H15FN2O4S/c1-19-12(16)14-6-8-15(9-7-14)20(17,18)11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3
InChI Key
NKSRXZBNFAUATJ-UHFFFAOYSA-N
SMILES
COC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
Source
ZINC000001053764

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 20 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 1.186
LogS -2.264 LogD 1.499


Absorption

Property Value Property Value
Pgp inhibitor 0.022 Pgp substrate 0.025
HIA 0.969 F20 % 0.993
F30 % 0.94 Caco-2 -4.398
MDCK -4.803


Distribution

Property Value Property Value
BBB Penetration 0.736 PPB 86.927
VD 0.568 Fu 0.958


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.095 CYP1A2 substrate 0.49
CYP2A6 substrate 0.434 CYP2B6 substrate 0.539
CYP2C19 inhibitor 0.722 CYP2C19 substrate 0.803
CYP2C8 substrate 0.74 CYP2C9 inhibitor 0.358
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.022
CYP2D6 substrate 0.792 CYP2E1 substrate 0.596
CYP3A4 inhibitor 0.035 CYP3A4 substrate 0.993


Excretion

Property Value Property Value
T1/2 0.317 CL 5.162


Toxicity

Property Value Property Value
hERG Blockers 0.22 Hepatotoxicity 0.972
Mutagenicity 0.133 Rat Oral Acute Toxicity 0.278
FDAMDD 0.6 Skin Sensitization 0.0
Carcinogenicity 0.877 Eye Corrosion 0.009
Eye Irritation 0.031 Respiratory Toxicity 0.205


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.79 IGC50 2.956
LC50FM 0.34 LC50DM 1.988


Tox21 Pathway

Property Value Property Value
NR-AR 0.349 NR-AR-LBD 0.355
NR-AhR 0.047 NR-Aromatase 0.048
NR-ER 0.281 NR-ER-LBD 0.368
NR-PPAR-gamma 0.122 SR-ARE 0.176
SR-ATAD5 0.297 SR-HSE 0.06
SR-MMP 0.011 SR-p53 0.023


Similar covalent inhibitors

CI001170

Similarity Score: 0.63

CI001165

Similarity Score: 0.55

CI000266

Similarity Score: 0.51

CI001181

Similarity Score: 0.51

CI001186

Similarity Score: 0.51

CI001193

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.