Compound information
- Natural Products
- ZC650785
- Molecular Formula
- C13H20N4O3
- Molecular Weight
- 280.1535405 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(imidazole-1-carbonyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)16-8-6-15(7-9-16)11(18)17-5-4-14-10-17/h4-5,10H,6-9H2,1-3H3
- InChI Key
- FLLOAIKBILMRFL-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(C(=O)n2ccnc2)CC1
- Source
- ZINC000058159413
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 67.67 Å2 | LogP | 1.21 |
| LogS | -1.058 | LogD | 1.169 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.733 | Pgp substrate | 0.423 |
| HIA | 0.86 | F20 % | 0.048 |
| F30 % | 0.507 | Caco-2 | -4.551 |
| MDCK | -5.139 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.569 | PPB | 53.671 |
| VD | 1.04 | Fu | 0.329 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.465 |
| CYP2A6 substrate | 0.577 | CYP2B6 substrate | 0.616 |
| CYP2C19 inhibitor | 0.288 | CYP2C19 substrate | 0.656 |
| CYP2C8 substrate | 0.494 | CYP2C9 inhibitor | 0.057 |
| CYP2C9 substrate | 0.77 | CYP2D6 inhibitor | 0.04 |
| CYP2D6 substrate | 0.65 | CYP2E1 substrate | 0.925 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.911 | CL | 5.906 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.309 | Rat Oral Acute Toxicity | 0.852 |
| FDAMDD | 0.154 | Skin Sensitization | 0.139 |
| Carcinogenicity | 0.982 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.015 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.604 | IGC50 | 1.796 |
| LC50FM | 1.362 | LC50DM | -0.005 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.398 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.283 | NR-Aromatase | 0.036 |
| NR-ER | 0.231 | NR-ER-LBD | 0.361 |
| NR-PPAR-gamma | 0.123 | SR-ARE | 0.37 |
| SR-ATAD5 | 0.273 | SR-HSE | 0.194 |
| SR-MMP | 0.007 | SR-p53 | 0.016 |
Similar covalent drugs
No similar covalent drugs found for this compound.