Compound information
- Natural Products
- ZC594476
- Molecular Formula
- C13H19ClN4O4S
- Molecular Weight
- 362.081553768 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(5-chloropyrazin-2-yl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C13H19ClN4O4S/c1-13(2,3)22-12(19)17-4-6-18(7-5-17)23(20,21)11-9-15-10(14)8-16-11/h8-9H,4-7H2,1-3H3
- InChI Key
- XZYVZYSEIQUWJZ-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cnc(Cl)cn2)CC1
- Source
- ZINC001857793352
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 92.7 Å2 | LogP | 1.68 |
| LogS | -2.396 | LogD | 2.294 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.117 | Pgp substrate | 0.058 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.951 | Caco-2 | -4.916 |
| MDCK | -4.59 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.971 | PPB | 94.203 |
| VD | 1.681 | Fu | 0.466 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.042 | CYP1A2 substrate | 0.415 |
| CYP2A6 substrate | 0.622 | CYP2B6 substrate | 0.589 |
| CYP2C19 inhibitor | 0.722 | CYP2C19 substrate | 0.715 |
| CYP2C8 substrate | 0.526 | CYP2C9 inhibitor | 0.089 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.668 | CYP2E1 substrate | 0.389 |
| CYP3A4 inhibitor | 0.034 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.644 | CL | 6.969 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.048 | Hepatotoxicity | 0.802 |
| Mutagenicity | 0.578 | Rat Oral Acute Toxicity | 0.892 |
| FDAMDD | 0.152 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.876 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.527 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.096 | IGC50 | 2.745 |
| LC50FM | -0.001 | LC50DM | 3.267 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.189 | NR-AR-LBD | 0.281 |
| NR-AhR | 0.152 | NR-Aromatase | 0.269 |
| NR-ER | 0.231 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.14 | SR-ARE | 0.737 |
| SR-ATAD5 | 0.349 | SR-HSE | 0.063 |
| SR-MMP | 0.011 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.