Compound information
- Natural Products
- ZC2093334
- Molecular Formula
- C14H20N2OS
- Molecular Weight
- 264.12963426 g/mol
- Structure
-
- IUPAC Name
- 4-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C14H20N2OS/c1-11-7-9-16(10-8-11)14(17)15-12-5-3-4-6-13(12)18-2/h3-6,11H,7-10H2,1-2H3,(H,15,17)
- InChI Key
- FGPULHNYIXWWAM-UHFFFAOYSA-N
- SMILES
- CSc1ccccc1NC(=O)N1CCC(C)CC1
- Source
- ZINC000040526185
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 3.595 |
| LogS | -4.475 | LogD | 3.518 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.315 | Pgp substrate | 0.838 |
| HIA | 0.953 | F20 % | 0.994 |
| F30 % | 0.888 | Caco-2 | -4.733 |
| MDCK | -5.018 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.397 | PPB | 94.878 |
| VD | 0.855 | Fu | 1.545 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.576 |
| CYP2A6 substrate | 0.713 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.866 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.606 | CYP2C9 inhibitor | 0.118 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.223 |
| CYP2D6 substrate | 0.751 | CYP2E1 substrate | 0.852 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.375 | CL | 6.61 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.515 | Hepatotoxicity | 0.806 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.083 |
| FDAMDD | 0.198 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.301 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.043 | Respiratory Toxicity | 0.38 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.811 | IGC50 | 3.729 |
| LC50FM | 4.253 | LC50DM | 4.898 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.26 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.686 | NR-Aromatase | 0.095 |
| NR-ER | 0.349 | NR-ER-LBD | 0.404 |
| NR-PPAR-gamma | 0.4 | SR-ARE | 0.346 |
| SR-ATAD5 | 0.422 | SR-HSE | 0.195 |
| SR-MMP | 0.288 | SR-p53 | 0.278 |
Similar covalent drugs
No similar covalent drugs found for this compound.