Compound information
- Natural Products
- ZC647981
- Molecular Formula
- C14H22N4O3
- Molecular Weight
- 294.169190564 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)18-7-5-17(6-8-18)12(19)11-9-15-16(4)10-11/h9-10H,5-8H2,1-4H3
- InChI Key
- SORGGYKEDYNADA-UHFFFAOYSA-N
- SMILES
- Cn1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cn1
- Source
- ZINC000024029964
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 67.67 Å2 | LogP | 0.602 |
| LogS | -0.477 | LogD | 1.172 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.805 | Pgp substrate | 0.06 |
| HIA | 0.957 | F20 % | 0.039 |
| F30 % | 0.764 | Caco-2 | -4.536 |
| MDCK | -4.752 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.761 | PPB | 66.549 |
| VD | 1.159 | Fu | 0.508 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.03 | CYP1A2 substrate | 0.508 |
| CYP2A6 substrate | 0.615 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.405 | CYP2C19 substrate | 0.713 |
| CYP2C8 substrate | 0.524 | CYP2C9 inhibitor | 0.047 |
| CYP2C9 substrate | 0.85 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.715 | CYP2E1 substrate | 0.818 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.721 | CL | 4.067 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.911 |
| Mutagenicity | 0.774 | Rat Oral Acute Toxicity | 0.754 |
| FDAMDD | 0.138 | Skin Sensitization | 0.145 |
| Carcinogenicity | 0.952 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.034 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.534 | IGC50 | 1.852 |
| LC50FM | -2.975 | LC50DM | -1.667 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.433 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.082 | NR-Aromatase | 0.02 |
| NR-ER | 0.248 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.115 | SR-ARE | 0.077 |
| SR-ATAD5 | 0.251 | SR-HSE | 0.059 |
| SR-MMP | 0.007 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.