Compound information
- Natural Products
- ZC551088
- Molecular Formula
- C17H26N2O6S
- Molecular Weight
- 386.151157552 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(2,5-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C17H26N2O6S/c1-17(2,3)25-16(20)18-8-10-19(11-9-18)26(21,22)15-12-13(23-4)6-7-14(15)24-5/h6-7,12H,8-11H2,1-5H3
- InChI Key
- UENFZBSCDKEUPB-UHFFFAOYSA-N
- SMILES
- COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
- Source
- ZINC000017078865
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 85.38 Å2 | LogP | 2.402 |
| LogS | -3.413 | LogD | 3.178 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.015 |
| HIA | 0.968 | F20 % | 0.805 |
| F30 % | 0.927 | Caco-2 | -4.651 |
| MDCK | -4.81 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.868 | PPB | 93.008 |
| VD | 1.853 | Fu | 0.425 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.497 | CYP1A2 substrate | 0.447 |
| CYP2A6 substrate | 0.49 | CYP2B6 substrate | 0.594 |
| CYP2C19 inhibitor | 0.87 | CYP2C19 substrate | 0.676 |
| CYP2C8 substrate | 0.624 | CYP2C9 inhibitor | 0.08 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.743 | CYP2E1 substrate | 0.866 |
| CYP3A4 inhibitor | 0.439 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.749 | CL | 6.732 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.343 | Hepatotoxicity | 0.953 |
| Mutagenicity | 0.105 | Rat Oral Acute Toxicity | 0.26 |
| FDAMDD | 0.045 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.836 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.746 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.53 | IGC50 | 3.441 |
| LC50FM | 2.559 | LC50DM | 1.52 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.472 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.047 | NR-Aromatase | 0.217 |
| NR-ER | 0.31 | NR-ER-LBD | 0.417 |
| NR-PPAR-gamma | 0.108 | SR-ARE | 0.701 |
| SR-ATAD5 | 0.391 | SR-HSE | 0.053 |
| SR-MMP | 0.026 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.