Compound information
- Natural Products
- ZC620944
- Molecular Formula
- C13H15N5OS
- Molecular Weight
- 289.0997311 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-4-thiazol-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C13H15N5OS/c19-12(16-11-2-1-3-14-10-11)17-5-7-18(8-6-17)13-15-4-9-20-13/h1-4,9-10H,5-8H2,(H,16,19)
- InChI Key
- AURYVNQYQJPSPN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(c2nccs2)CC1
- Source
- ZINC000048234214
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 1.38 |
| LogS | -2.789 | LogD | 1.777 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.788 |
| HIA | 0.958 | F20 % | 0.991 |
| F30 % | 0.894 | Caco-2 | -4.79 |
| MDCK | -5.122 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.169 | PPB | 93.83 |
| VD | 0.671 | Fu | 0.844 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.628 |
| CYP2A6 substrate | 0.549 | CYP2B6 substrate | 0.68 |
| CYP2C19 inhibitor | 0.591 | CYP2C19 substrate | 0.637 |
| CYP2C8 substrate | 0.626 | CYP2C9 inhibitor | 0.888 |
| CYP2C9 substrate | 0.364 | CYP2D6 inhibitor | 0.406 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.795 |
| CYP3A4 inhibitor | 0.407 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.858 | CL | 3.777 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.07 | Hepatotoxicity | 0.227 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.713 |
| FDAMDD | 0.384 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.899 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.905 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.61 | IGC50 | 1.678 |
| LC50FM | -1.919 | LC50DM | -5.914 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.243 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.776 | NR-Aromatase | 0.028 |
| NR-ER | 0.624 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.264 | SR-ARE | 0.837 |
| SR-ATAD5 | 0.707 | SR-HSE | 0.172 |
| SR-MMP | 0.041 | SR-p53 | 0.102 |
Similar covalent drugs
No similar covalent drugs found for this compound.