Compound information
- Natural Products
- ZC406118
- Molecular Formula
- C15H24N4O3
- Molecular Weight
- 308.184840628 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(3-pyrazol-1-ylpropanoyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C15H24N4O3/c1-15(2,3)22-14(21)18-11-9-17(10-12-18)13(20)5-8-19-7-4-6-16-19/h4,6-7H,5,8-12H2,1-3H3
- InChI Key
- LMSRRXOFPGFUHA-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(C(=O)CCn2cccn2)CC1
- Source
- ZINC000071892772
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 0.556 |
| LogS | -0.281 | LogD | 1.294 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.343 | Pgp substrate | 0.976 |
| HIA | 0.917 | F20 % | 0.882 |
| F30 % | 0.748 | Caco-2 | -5.012 |
| MDCK | -4.897 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.844 | PPB | 43.243 |
| VD | 0.993 | Fu | 0.152 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.033 | CYP1A2 substrate | 0.381 |
| CYP2A6 substrate | 0.374 | CYP2B6 substrate | 0.499 |
| CYP2C19 inhibitor | 0.247 | CYP2C19 substrate | 0.532 |
| CYP2C8 substrate | 0.469 | CYP2C9 inhibitor | 0.134 |
| CYP2C9 substrate | 0.367 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.467 | CYP2E1 substrate | 0.26 |
| CYP3A4 inhibitor | 0.057 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.876 | CL | 4.228 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.504 | Rat Oral Acute Toxicity | 0.781 |
| FDAMDD | 0.463 | Skin Sensitization | 0.014 |
| Carcinogenicity | 0.215 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.018 | Respiratory Toxicity | 0.046 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.308 | IGC50 | 1.677 |
| LC50FM | -0.281 | LC50DM | -0.062 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.436 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.236 | NR-Aromatase | 0.016 |
| NR-ER | 0.232 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.114 | SR-ARE | 0.264 |
| SR-ATAD5 | 0.252 | SR-HSE | 0.109 |
| SR-MMP | 0.007 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.