Compound information
- Natural Products
- ZC408085
- Molecular Formula
- C16H26N4O3
- Molecular Weight
- 322.200490692 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C16H26N4O3/c1-13-11-17-20(12-13)6-5-14(21)18-7-9-19(10-8-18)15(22)23-16(2,3)4/h11-12H,5-10H2,1-4H3
- InChI Key
- XSFFGQSXBGVPDG-UHFFFAOYSA-N
- SMILES
- Cc1cnn(CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
- Source
- ZINC000071819829
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 67.67 Å2 | LogP | 0.808 |
| LogS | -0.499 | LogD | 2.03 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.981 | Pgp substrate | 0.969 |
| HIA | 0.962 | F20 % | 0.907 |
| F30 % | 0.924 | Caco-2 | -5.105 |
| MDCK | -5.324 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.94 | PPB | 60.772 |
| VD | 1.006 | Fu | 0.431 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.451 |
| CYP2A6 substrate | 0.365 | CYP2B6 substrate | 0.534 |
| CYP2C19 inhibitor | 0.326 | CYP2C19 substrate | 0.592 |
| CYP2C8 substrate | 0.462 | CYP2C9 inhibitor | 0.067 |
| CYP2C9 substrate | 0.812 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.376 | CYP2E1 substrate | 0.299 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.767 | CL | 4.399 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.81 | Rat Oral Acute Toxicity | 0.83 |
| FDAMDD | 0.47 | Skin Sensitization | 0.051 |
| Carcinogenicity | 0.917 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.054 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.453 | IGC50 | 2.046 |
| LC50FM | -2.56 | LC50DM | -2.121 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.46 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.108 | NR-Aromatase | 0.019 |
| NR-ER | 0.233 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.113 | SR-ARE | 0.443 |
| SR-ATAD5 | 0.231 | SR-HSE | 0.082 |
| SR-MMP | 0.007 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.