Compound information
- Natural Products
- ZC1563867
- Molecular Formula
- C23H33N5O2
- Molecular Weight
- 411.263425296 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(3R)-1-[(1-methyl-3-phenyl-pyrazol-4-yl)methyl]-3-piperidyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C23H33N5O2/c1-3-30-23(29)28-14-12-27(13-15-28)21-10-7-11-26(18-21)17-20-16-25(2)24-22(20)19-8-5-4-6-9-19/h4-6,8-9,16,21H,3,7,10-15,17-18H2,1-2H3/t21-/m1/s1
- InChI Key
- LOLBOWJTTXQDQR-OAQYLSRUSA-N
- SMILES
- CCOC(=O)N1CCN([C@@H]2CCCN(Cc3cn(C)nc3-c3ccccc3)C2)CC1
- Source
- ZINC000023374990
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 53.84 Å2 | LogP | 2.81 |
| LogS | -2.12 | LogD | 2.86 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.538 |
| HIA | 0.968 | F20 % | 0.964 |
| F30 % | 0.848 | Caco-2 | -4.983 |
| MDCK | -4.788 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 77.871 |
| VD | 1.129 | Fu | 0.411 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.058 | CYP1A2 substrate | 0.693 |
| CYP2A6 substrate | 0.714 | CYP2B6 substrate | 0.78 |
| CYP2C19 inhibitor | 0.25 | CYP2C19 substrate | 0.719 |
| CYP2C8 substrate | 0.64 | CYP2C9 inhibitor | 0.086 |
| CYP2C9 substrate | 0.619 | CYP2D6 inhibitor | 0.599 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.237 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.234 | CL | 6.838 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.575 | Hepatotoxicity | 0.272 |
| Mutagenicity | 0.453 | Rat Oral Acute Toxicity | 0.602 |
| FDAMDD | 0.396 | Skin Sensitization | 0.542 |
| Carcinogenicity | 0.377 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.042 | Respiratory Toxicity | 0.928 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.213 | IGC50 | 3.129 |
| LC50FM | 0.524 | LC50DM | -8.651 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.695 | NR-AR-LBD | 0.293 |
| NR-AhR | 0.233 | NR-Aromatase | 0.009 |
| NR-ER | 0.297 | NR-ER-LBD | 0.297 |
| NR-PPAR-gamma | 0.081 | SR-ARE | 0.119 |
| SR-ATAD5 | 0.286 | SR-HSE | 0.114 |
| SR-MMP | 0.009 | SR-p53 | 0.129 |
Similar covalent drugs
No similar covalent drugs found for this compound.