Compound information
- Natural Products
- ZC628882
- Molecular Formula
- C13H15N5OS
- Molecular Weight
- 289.0997311 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-(1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C13H15N5OS/c19-13(15-11-4-2-1-3-5-11)18-8-6-17(7-9-18)12-10-14-20-16-12/h1-5,10H,6-9H2,(H,15,19)
- InChI Key
- ZVUGNJCWPWHCAF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2cnsn2)CC1
- Source
- ZINC001889148913
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 | 1.968 |
| LogS | -3.012 | LogD | 2.504 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.083 |
| HIA | 0.954 | F20 % | 0.993 |
| F30 % | 0.752 | Caco-2 | -4.707 |
| MDCK | -5.267 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.331 | PPB | 89.615 |
| VD | 0.588 | Fu | 0.773 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.631 |
| CYP2A6 substrate | 0.553 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.737 | CYP2C19 substrate | 0.606 |
| CYP2C8 substrate | 0.653 | CYP2C9 inhibitor | 0.744 |
| CYP2C9 substrate | 0.404 | CYP2D6 inhibitor | 0.111 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.578 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.938 | CL | 5.673 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.452 | Hepatotoxicity | 0.54 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.487 |
| FDAMDD | 0.292 | Skin Sensitization | 0.94 |
| Carcinogenicity | 0.947 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.05 | Respiratory Toxicity | 0.983 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.251 | IGC50 | 2.441 |
| LC50FM | -1.943 | LC50DM | -6.604 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.261 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.754 | NR-Aromatase | 0.027 |
| NR-ER | 0.633 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.282 | SR-ARE | 0.785 |
| SR-ATAD5 | 0.654 | SR-HSE | 0.091 |
| SR-MMP | 0.014 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.