Compound information
- Natural Products
- ZC860272
- Molecular Formula
- C14H15N5O3S
- Molecular Weight
- 333.08956034 g/mol
- Structure
-
- IUPAC Name
- N-(3-nitrophenyl)-4-thiazol-2-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C14H15N5O3S/c20-13(16-11-2-1-3-12(10-11)19(21)22)17-5-7-18(8-6-17)14-15-4-9-23-14/h1-4,9-10H,5-8H2,(H,16,20)
- InChI Key
- GSWMRAQSVFUINF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(c2nccs2)CC1
- Source
- ZINC000010259148
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 91.61 Å2 | LogP | 2.206 |
| LogS | -4.31 | LogD | 2.971 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.75 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.94 | Caco-2 | -4.882 |
| MDCK | -4.95 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.172 | PPB | 97.275 |
| VD | 0.443 | Fu | 1.227 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.95 | CYP1A2 substrate | 0.767 |
| CYP2A6 substrate | 0.718 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.834 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.753 | CYP2C9 inhibitor | 0.876 |
| CYP2C9 substrate | 0.554 | CYP2D6 inhibitor | 0.946 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.491 |
| CYP3A4 inhibitor | 0.656 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.672 | CL | 1.059 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.352 | Hepatotoxicity | 0.674 |
| Mutagenicity | 0.936 | Rat Oral Acute Toxicity | 0.636 |
| FDAMDD | 0.389 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.988 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.042 | Respiratory Toxicity | 0.935 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.414 | IGC50 | 2.455 |
| LC50FM | 2.065 | LC50DM | -3.426 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.493 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.81 | NR-Aromatase | 0.027 |
| NR-ER | 0.637 | NR-ER-LBD | 0.369 |
| NR-PPAR-gamma | 0.295 | SR-ARE | 0.868 |
| SR-ATAD5 | 0.716 | SR-HSE | 0.181 |
| SR-MMP | 0.533 | SR-p53 | 0.466 |
Similar covalent drugs
No similar covalent drugs found for this compound.