Compound information
- Natural Products
- ZC982562
- Molecular Formula
- C17H22N4O2S
- Molecular Weight
- 346.146346944 g/mol
- Structure
-
- IUPAC Name
- 4-[(2S)-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-/m1/s1
- InChI Key
- XJYHQBBFQZDCLF-OAHLLOKOSA-N
- SMILES
- Cc1cnc(NC(=O)N2CCN(C[C@@H](O)c3ccccc3)CC2)s1
- Source
- ZINC000071897539
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 | 1.769 |
| LogS | -2.15 | LogD | 2.686 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.346 | Pgp substrate | 0.998 |
| HIA | 0.929 | F20 % | 0.921 |
| F30 % | 0.267 | Caco-2 | -5.138 |
| MDCK | -5.179 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 59.731 |
| VD | 1.134 | Fu | 0.715 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.052 | CYP1A2 substrate | 0.683 |
| CYP2A6 substrate | 0.843 | CYP2B6 substrate | 0.771 |
| CYP2C19 inhibitor | 0.201 | CYP2C19 substrate | 0.911 |
| CYP2C8 substrate | 0.795 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.088 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.948 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.23 | CL | 6.96 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.146 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.549 |
| FDAMDD | 0.42 | Skin Sensitization | 0.158 |
| Carcinogenicity | 0.452 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.025 | Respiratory Toxicity | 0.888 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.126 | IGC50 | 1.786 |
| LC50FM | 1.79 | LC50DM | -4.396 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.409 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.847 | NR-Aromatase | 0.02 |
| NR-ER | 0.28 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.249 | SR-ARE | 0.151 |
| SR-ATAD5 | 0.555 | SR-HSE | 0.096 |
| SR-MMP | 0.028 | SR-p53 | 0.046 |
Similar covalent drugs
No similar covalent drugs found for this compound.