Compound information
- Natural Products
- ZC105980
- Molecular Formula
- C11H16N4O3S
- Molecular Weight
- 284.094311372 g/mol
- Structure
-
- IUPAC Name
- 4-methylsulfonyl-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C11H16N4O3S/c1-19(17,18)15-7-5-14(6-8-15)11(16)13-10-3-2-4-12-9-10/h2-4,9H,5-8H2,1H3,(H,13,16)
- InChI Key
- KDCRPBDOAJMJNB-UHFFFAOYSA-N
- SMILES
- CS(=O)(=O)N1CCN(C(=O)Nc2cccnc2)CC1
- Source
- ZINC000040474167
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 82.61 Å2 | LogP | 0.025 |
| LogS | -1.369 | LogD | 0.028 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.986 |
| HIA | 0.943 | F20 % | 0.974 |
| F30 % | 0.696 | Caco-2 | -4.894 |
| MDCK | -5.496 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.43 | PPB | 52.41 |
| VD | 0.853 | Fu | 0.091 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.484 |
| CYP2A6 substrate | 0.708 | CYP2B6 substrate | 0.639 |
| CYP2C19 inhibitor | 0.03 | CYP2C19 substrate | 0.716 |
| CYP2C8 substrate | 0.61 | CYP2C9 inhibitor | 0.1 |
| CYP2C9 substrate | 0.966 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.703 | CYP2E1 substrate | 0.818 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.923 | CL | 5.557 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.781 |
| Mutagenicity | 0.747 | Rat Oral Acute Toxicity | 0.636 |
| FDAMDD | 0.319 | Skin Sensitization | 0.93 |
| Carcinogenicity | 0.854 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.223 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.114 | IGC50 | 1.102 |
| LC50FM | -1.203 | LC50DM | -3.569 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.506 | NR-AR-LBD | 0.258 |
| NR-AhR | 0.022 | NR-Aromatase | 0.02 |
| NR-ER | 0.237 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.118 | SR-ARE | 0.085 |
| SR-ATAD5 | 0.346 | SR-HSE | 0.359 |
| SR-MMP | 0.011 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.