Compound information
- Natural Products
- ZC1395359
- Molecular Formula
- C18H23FN4O2
- Molecular Weight
- 346.180504196 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[[3-(2-fluorophenyl)-1-methyl-pyrazol-4-yl]methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C18H23FN4O2/c1-3-25-18(24)23-10-8-22(9-11-23)13-14-12-21(2)20-17(14)15-6-4-5-7-16(15)19/h4-7,12H,3,8-11,13H2,1-2H3
- InChI Key
- LXJHLOFCMNBCBD-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(Cc2cn(C)nc2-c2ccccc2F)CC1
- Source
- ZINC000023159385
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 50.6 Å2 | LogP | 2.425 |
| LogS | -2.4 | LogD | 2.803 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.025 |
| HIA | 0.965 | F20 % | 0.979 |
| F30 % | 0.935 | Caco-2 | -4.52 |
| MDCK | -4.54 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 80.358 |
| VD | 1.306 | Fu | 0.512 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.353 | CYP1A2 substrate | 0.743 |
| CYP2A6 substrate | 0.811 | CYP2B6 substrate | 0.765 |
| CYP2C19 inhibitor | 0.79 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.726 | CYP2C9 inhibitor | 0.229 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.068 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.261 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.26 | CL | 6.886 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.424 | Hepatotoxicity | 0.593 |
| Mutagenicity | 0.704 | Rat Oral Acute Toxicity | 0.77 |
| FDAMDD | 0.586 | Skin Sensitization | 0.909 |
| Carcinogenicity | 0.961 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.673 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.01 | IGC50 | 3.307 |
| LC50FM | 3.585 | LC50DM | -4.376 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.633 | NR-AR-LBD | 0.274 |
| NR-AhR | 0.521 | NR-Aromatase | 0.016 |
| NR-ER | 0.317 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.124 | SR-ARE | 0.48 |
| SR-ATAD5 | 0.294 | SR-HSE | 0.087 |
| SR-MMP | 0.008 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.