Compound information
- Natural Products
- ZC954294
- Molecular Formula
- C13H18N6OS2
- Molecular Weight
- 338.098351196 g/mol
- Structure
-
- IUPAC Name
- N-(5-ethylthiazol-2-yl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C13H18N6OS2/c1-3-10-8-14-11(21-10)16-12(20)18-4-6-19(7-5-18)13-15-9(2)17-22-13/h8H,3-7H2,1-2H3,(H,14,16,20)
- InChI Key
- FBLRVNDOQHHNGN-UHFFFAOYSA-N
- SMILES
- CCc1cnc(NC(=O)N2CCN(c3nc(C)ns3)CC2)s1
- Source
- ZINC000083827895
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 2.596 |
| LogS | -3.796 | LogD | 2.716 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.167 | Pgp substrate | 0.566 |
| HIA | 0.959 | F20 % | 0.992 |
| F30 % | 0.944 | Caco-2 | -4.499 |
| MDCK | -4.769 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.271 | PPB | 96.685 |
| VD | 0.975 | Fu | 1.504 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.423 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.36 | CYP2B6 substrate | 0.622 |
| CYP2C19 inhibitor | 0.885 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.487 | CYP2C9 inhibitor | 0.643 |
| CYP2C9 substrate | 0.106 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.655 | CYP2E1 substrate | 0.22 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.465 | CL | 3.573 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.502 | Hepatotoxicity | 0.668 |
| Mutagenicity | 0.807 | Rat Oral Acute Toxicity | 0.163 |
| FDAMDD | 0.821 | Skin Sensitization | 0.054 |
| Carcinogenicity | 0.994 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.546 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.574 | IGC50 | 2.809 |
| LC50FM | -2.868 | LC50DM | -5.69 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.234 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.792 | NR-Aromatase | 0.026 |
| NR-ER | 0.421 | NR-ER-LBD | 0.265 |
| NR-PPAR-gamma | 0.519 | SR-ARE | 0.744 |
| SR-ATAD5 | 0.776 | SR-HSE | 0.078 |
| SR-MMP | 0.026 | SR-p53 | 0.061 |
Similar covalent drugs
No similar covalent drugs found for this compound.