Compound information
- Natural Products
- ZC1455210
- Molecular Formula
- C13H19ClN2O4S2
- Molecular Weight
- 366.047476768 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(5-chloro-2-thienyl)sulfonyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C13H19ClN2O4S2/c1-13(2,3)20-12(17)15-6-8-16(9-7-15)22(18,19)11-5-4-10(14)21-11/h4-5H,6-9H2,1-3H3
- InChI Key
- OXCBJYKLRWJTOK-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
- Source
- ZINC000017075381
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 2.872 |
| LogS | -4.919 | LogD | 3.789 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.418 | Pgp substrate | 0.223 |
| HIA | 0.953 | F20 % | 0.975 |
| F30 % | 0.822 | Caco-2 | -5.435 |
| MDCK | -4.736 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.71 | PPB | 97.888 |
| VD | 2.172 | Fu | 0.59 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.033 | CYP1A2 substrate | 0.515 |
| CYP2A6 substrate | 0.659 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.778 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.802 |
| CYP2C9 substrate | 0.971 | CYP2D6 inhibitor | 0.036 |
| CYP2D6 substrate | 0.617 | CYP2E1 substrate | 0.585 |
| CYP3A4 inhibitor | 0.232 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.474 | CL | 8.638 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.456 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.331 | Rat Oral Acute Toxicity | 0.493 |
| FDAMDD | 0.035 | Skin Sensitization | 0.026 |
| Carcinogenicity | 0.898 | Eye Corrosion | 0.093 |
| Eye Irritation | 0.029 | Respiratory Toxicity | 0.946 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.629 | IGC50 | 4.184 |
| LC50FM | 2.996 | LC50DM | 4.379 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.323 |
| NR-AhR | 0.031 | NR-Aromatase | 0.327 |
| NR-ER | 0.238 | NR-ER-LBD | 0.407 |
| NR-PPAR-gamma | 0.139 | SR-ARE | 0.756 |
| SR-ATAD5 | 0.35 | SR-HSE | 0.092 |
| SR-MMP | 0.028 | SR-p53 | 0.034 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.