Compound information
- Natural Products
- ZC1564275
- Molecular Formula
- C23H33N5O2
- Molecular Weight
- 411.263425296 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(3S)-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-/m0/s1
- InChI Key
- LOLBOWJTTXQDQR-NRFANRHFSA-N
- SMILES
- CCOC(=O)N1CCN([C@H]2CCCN(Cc3cn(C)nc3-c3ccccc3)C2)CC1
- Source
- ZINC000023374991
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 | 2.672 |
| LogS | -2.265 | LogD | 2.899 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.61 |
| HIA | 0.966 | F20 % | 0.934 |
| F30 % | 0.839 | Caco-2 | -4.97 |
| MDCK | -4.782 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 77.726 |
| VD | 0.835 | Fu | 0.487 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.668 |
| CYP2A6 substrate | 0.74 | CYP2B6 substrate | 0.8 |
| CYP2C19 inhibitor | 0.218 | CYP2C19 substrate | 0.731 |
| CYP2C8 substrate | 0.672 | CYP2C9 inhibitor | 0.036 |
| CYP2C9 substrate | 0.971 | CYP2D6 inhibitor | 0.764 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.276 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.31 | CL | 6.809 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.677 | Hepatotoxicity | 0.184 |
| Mutagenicity | 0.334 | Rat Oral Acute Toxicity | 0.644 |
| FDAMDD | 0.404 | Skin Sensitization | 0.306 |
| Carcinogenicity | 0.346 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.039 | Respiratory Toxicity | 0.936 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.41 | IGC50 | 3.082 |
| LC50FM | -2.014 | LC50DM | -10.091 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.719 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.227 | NR-Aromatase | 0.01 |
| NR-ER | 0.275 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.086 | SR-ARE | 0.085 |
| SR-ATAD5 | 0.287 | SR-HSE | 0.124 |
| SR-MMP | 0.009 | SR-p53 | 0.087 |
Similar covalent drugs
No similar covalent drugs found for this compound.