Compound information
- Natural Products
- ZC1492522
- Molecular Formula
- C14H22N4O3S
- Molecular Weight
- 326.141261564 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(5-methylthiazol-2-yl)carbamoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C14H22N4O3S/c1-10-9-15-11(22-10)16-12(19)17-5-7-18(8-6-17)13(20)21-14(2,3)4/h9H,5-8H2,1-4H3,(H,15,16,19)
- InChI Key
- XIKJJFSOHFBDFH-UHFFFAOYSA-N
- SMILES
- Cc1cnc(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)s1
- Source
- ZINC000071901228
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.77 Å2 | LogP | 2.215 |
| LogS | -3.38 | LogD | 3.019 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.811 |
| HIA | 0.949 | F20 % | 0.661 |
| F30 % | 0.789 | Caco-2 | -4.581 |
| MDCK | -4.978 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.56 | PPB | 94.962 |
| VD | 0.942 | Fu | 0.729 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.127 | CYP1A2 substrate | 0.568 |
| CYP2A6 substrate | 0.451 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.777 | CYP2C19 substrate | 0.752 |
| CYP2C8 substrate | 0.534 | CYP2C9 inhibitor | 0.421 |
| CYP2C9 substrate | 0.982 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.731 | CYP2E1 substrate | 0.923 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.722 | CL | 5.755 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.852 |
| Mutagenicity | 0.296 | Rat Oral Acute Toxicity | 0.34 |
| FDAMDD | 0.136 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.998 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.096 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.109 | IGC50 | 1.877 |
| LC50FM | 2.266 | LC50DM | -0.432 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.454 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.904 | NR-Aromatase | 0.026 |
| NR-ER | 0.286 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.203 | SR-ARE | 0.805 |
| SR-ATAD5 | 0.471 | SR-HSE | 0.119 |
| SR-MMP | 0.018 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.