Compound information
- Natural Products
- ZC1753404
- Molecular Formula
- C16H20N4OS
- Molecular Weight
- 316.13578226 g/mol
- Structure
-
- IUPAC Name
- 4-(5-methylthiazol-2-yl)-N-(m-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H20N4OS/c1-12-4-3-5-14(10-12)18-15(21)19-6-8-20(9-7-19)16-17-11-13(2)22-16/h3-5,10-11H,6-9H2,1-2H3,(H,18,21)
- InChI Key
- KVGGQIBMJUVNBW-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(c3ncc(C)s3)CC2)c1
- Source
- ZINC000079064513
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 3.43 |
| LogS | -4.013 | LogD | 3.605 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.759 | Pgp substrate | 0.652 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.972 | Caco-2 | -4.641 |
| MDCK | -4.971 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.19 | PPB | 99.291 |
| VD | 0.844 | Fu | 1.677 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.457 | CYP1A2 substrate | 0.793 |
| CYP2A6 substrate | 0.737 | CYP2B6 substrate | 0.695 |
| CYP2C19 inhibitor | 0.974 | CYP2C19 substrate | 0.926 |
| CYP2C8 substrate | 0.839 | CYP2C9 inhibitor | 0.585 |
| CYP2C9 substrate | 0.943 | CYP2D6 inhibitor | 0.287 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.871 |
| CYP3A4 inhibitor | 0.549 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.642 | CL | 2.958 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.59 | Hepatotoxicity | 0.541 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.191 |
| FDAMDD | 0.501 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.988 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.929 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.653 | IGC50 | 2.92 |
| LC50FM | 1.696 | LC50DM | -3.846 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.351 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.836 | NR-Aromatase | 0.027 |
| NR-ER | 0.504 | NR-ER-LBD | 0.258 |
| NR-PPAR-gamma | 0.279 | SR-ARE | 0.852 |
| SR-ATAD5 | 0.673 | SR-HSE | 0.103 |
| SR-MMP | 0.064 | SR-p53 | 0.109 |
Similar covalent drugs
No similar covalent drugs found for this compound.