Compound information
- Natural Products
- ZC976681
- Molecular Formula
- C17H22N4O2S
- Molecular Weight
- 346.146346944 g/mol
- Structure
-
- IUPAC Name
- 4-[(2R)-2-hydroxy-2-phenyl-ethyl]-N-(5-methylthiazol-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H22N4O2S/c1-13-11-18-16(24-13)19-17(23)21-9-7-20(8-10-21)12-15(22)14-5-3-2-4-6-14/h2-6,11,15,22H,7-10,12H2,1H3,(H,18,19,23)/t15-/m0/s1
- InChI Key
- XJYHQBBFQZDCLF-HNNXBMFYSA-N
- SMILES
- Cc1cnc(NC(=O)N2CCN(C[C@H](O)c3ccccc3)CC2)s1
- Source
- ZINC000071897538
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 68.7 Å2 | LogP | 1.739 |
| LogS | -2.174 | LogD | 2.345 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.687 | Pgp substrate | 0.998 |
| HIA | 0.956 | F20 % | 0.938 |
| F30 % | 0.543 | Caco-2 | -5.217 |
| MDCK | -5.086 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.924 | PPB | 67.597 |
| VD | 0.986 | Fu | 0.793 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.375 | CYP1A2 substrate | 0.659 |
| CYP2A6 substrate | 0.825 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.304 | CYP2C19 substrate | 0.885 |
| CYP2C8 substrate | 0.758 | CYP2C9 inhibitor | 0.281 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.055 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.951 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.276 | CL | 5.936 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.072 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.504 |
| FDAMDD | 0.321 | Skin Sensitization | 0.471 |
| Carcinogenicity | 0.222 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.899 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.14 | IGC50 | 2.053 |
| LC50FM | 2.335 | LC50DM | -3.382 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.491 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.834 | NR-Aromatase | 0.019 |
| NR-ER | 0.291 | NR-ER-LBD | 0.263 |
| NR-PPAR-gamma | 0.226 | SR-ARE | 0.153 |
| SR-ATAD5 | 0.468 | SR-HSE | 0.1 |
| SR-MMP | 0.016 | SR-p53 | 0.082 |
Similar covalent drugs
No similar covalent drugs found for this compound.