Compound information
- Natural Products
- ZC358598
- Molecular Formula
- C13H16N6OS
- Molecular Weight
- 304.110630132 g/mol
- Structure
-
- IUPAC Name
- 4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C13H16N6OS/c1-10-16-17-13(21-10)19-7-5-18(6-8-19)12(20)15-11-3-2-4-14-9-11/h2-4,9H,5-8H2,1H3,(H,15,20)
- InChI Key
- IDTRRSQXKMQLJW-UHFFFAOYSA-N
- SMILES
- Cc1nnc(N2CCN(C(=O)Nc3cccnc3)CC2)s1
- Source
- ZINC001875281979
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 1.058 |
| LogS | -2.143 | LogD | 1.335 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.28 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.957 | Caco-2 | -4.719 |
| MDCK | -5.077 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.54 | PPB | 94.605 |
| VD | 0.707 | Fu | 0.919 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.371 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.56 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.421 | CYP2C19 substrate | 0.689 |
| CYP2C8 substrate | 0.66 | CYP2C9 inhibitor | 0.342 |
| CYP2C9 substrate | 0.606 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.539 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.762 | CL | 4.431 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.039 | Hepatotoxicity | 0.261 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.623 |
| FDAMDD | 0.494 | Skin Sensitization | 0.267 |
| Carcinogenicity | 0.941 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.778 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.702 | IGC50 | 1.993 |
| LC50FM | -2.496 | LC50DM | -6.222 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.66 | NR-Aromatase | 0.026 |
| NR-ER | 0.462 | NR-ER-LBD | 0.256 |
| NR-PPAR-gamma | 0.299 | SR-ARE | 0.752 |
| SR-ATAD5 | 0.633 | SR-HSE | 0.063 |
| SR-MMP | 0.011 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.