Compound information
- Natural Products
- ZC442280
- Molecular Formula
- C15H21N3O6S
- Molecular Weight
- 371.115106392 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C15H21N3O6S/c1-15(2,3)24-14(19)16-8-10-17(11-9-16)25(22,23)13-6-4-12(5-7-13)18(20)21/h4-7H,8-11H2,1-3H3
- InChI Key
- FNYGSFIGPKAOOG-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
- Source
- ZINC000006386391
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 25 | Ring Count | 2 |
Heteroatom Count | 10 | Rotatable Bond Count | 3 |
Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
Topological Polar Surface Area | 110.06 Å2 | LogP | 2.253 |
LogS | -3.967 | LogD | 2.853 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.04 | Pgp substrate | 0.013 |
HIA | 0.968 | F20 % | 0.945 |
F30 % | 0.911 | Caco-2 | -4.424 |
MDCK | -4.872 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.349 | PPB | 90.321 |
VD | 1.214 | Fu | 0.634 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.033 | CYP1A2 substrate | 0.569 |
CYP2A6 substrate | 0.789 | CYP2B6 substrate | 0.648 |
CYP2C19 inhibitor | 0.795 | CYP2C19 substrate | 0.864 |
CYP2C8 substrate | 0.668 | CYP2C9 inhibitor | 0.339 |
CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.253 |
CYP2D6 substrate | 0.765 | CYP2E1 substrate | 0.94 |
CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 1.0 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.264 | CL | 7.587 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.959 | Hepatotoxicity | 0.995 |
Mutagenicity | 0.924 | Rat Oral Acute Toxicity | 0.338 |
FDAMDD | 0.036 | Skin Sensitization | 0.851 |
Carcinogenicity | 0.757 | Eye Corrosion | 0.007 |
Eye Irritation | 0.094 | Respiratory Toxicity | 0.67 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.835 | IGC50 | 3.746 |
LC50FM | 2.67 | LC50DM | 3.407 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.259 | NR-AR-LBD | 0.388 |
NR-AhR | 0.042 | NR-Aromatase | 0.309 |
NR-ER | 0.238 | NR-ER-LBD | 0.503 |
NR-PPAR-gamma | 0.118 | SR-ARE | 0.779 |
SR-ATAD5 | 0.396 | SR-HSE | 0.08 |
SR-MMP | 0.062 | SR-p53 | 0.03 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.