Compound information
- Natural Products
- ZC810845
- Molecular Formula
- C13H19N3OS
- Molecular Weight
- 265.124883228 g/mol
- Structure
-
- IUPAC Name
- 4-methyl-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C13H19N3OS/c1-15-7-9-16(10-8-15)13(17)14-11-5-3-4-6-12(11)18-2/h3-6H,7-10H2,1-2H3,(H,14,17)
- InChI Key
- QKVHXJNESGHPNI-UHFFFAOYSA-N
- SMILES
- CSc1ccccc1NC(=O)N1CCN(C)CC1
- Source
- ZINC000040476233
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 1.734 |
| LogS | -2.393 | LogD | 2.394 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.232 | Pgp substrate | 0.964 |
| HIA | 0.724 | F20 % | 0.994 |
| F30 % | 0.914 | Caco-2 | -4.718 |
| MDCK | -4.958 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 78.218 |
| VD | 1.382 | Fu | 0.46 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.092 | CYP1A2 substrate | 0.743 |
| CYP2A6 substrate | 0.811 | CYP2B6 substrate | 0.72 |
| CYP2C19 inhibitor | 0.123 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.729 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.047 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.38 | CL | 8.393 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.09 | Hepatotoxicity | 0.187 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.892 |
| FDAMDD | 0.29 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.148 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.813 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.133 | IGC50 | 2.535 |
| LC50FM | 3.09 | LC50DM | 0.041 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.401 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.671 | NR-Aromatase | 0.016 |
| NR-ER | 0.262 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.165 | SR-ARE | 0.09 |
| SR-ATAD5 | 0.368 | SR-HSE | 0.081 |
| SR-MMP | 0.008 | SR-p53 | 0.054 |
Similar covalent drugs
No similar covalent drugs found for this compound.