Compound information
- Natural Products
- ZC1459636
- Molecular Formula
- C19H26N4O2
- Molecular Weight
- 342.205576072 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C19H26N4O2/c1-19(2,3)25-18(24)22-13-11-21(12-14-22)15-16-5-7-17(8-6-16)23-10-4-9-20-23/h4-10H,11-15H2,1-3H3
- InChI Key
- LZWHILWCEUNJIT-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(Cc2ccc(-n3cccn3)cc2)CC1
- Source
- ZINC000040086054
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 50.6 Å2 | LogP | 3.02 |
| LogS | -3.208 | LogD | 3.736 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.374 | Pgp substrate | 0.037 |
| HIA | 0.967 | F20 % | 0.983 |
| F30 % | 0.974 | Caco-2 | -4.575 |
| MDCK | -4.764 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.861 | PPB | 63.814 |
| VD | 1.578 | Fu | 0.506 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.084 | CYP1A2 substrate | 0.562 |
| CYP2A6 substrate | 0.782 | CYP2B6 substrate | 0.772 |
| CYP2C19 inhibitor | 0.814 | CYP2C19 substrate | 0.859 |
| CYP2C8 substrate | 0.666 | CYP2C9 inhibitor | 0.717 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.516 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.699 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.207 | CL | 8.397 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.818 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.853 |
| FDAMDD | 0.111 | Skin Sensitization | 0.644 |
| Carcinogenicity | 0.228 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.968 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.977 | IGC50 | 3.275 |
| LC50FM | 3.388 | LC50DM | -1.398 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.456 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.519 | NR-Aromatase | 0.046 |
| NR-ER | 0.286 | NR-ER-LBD | 0.462 |
| NR-PPAR-gamma | 0.139 | SR-ARE | 0.862 |
| SR-ATAD5 | 0.374 | SR-HSE | 0.183 |
| SR-MMP | 0.011 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.