Compound information
- Natural Products
- ZC2410060
- Molecular Formula
- C24H28N4O3
- Molecular Weight
- 420.216140756 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[[3-(4-methoxyphenyl)-1-phenyl-pyrazol-4-yl]methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C24H28N4O3/c1-3-31-24(29)27-15-13-26(14-16-27)17-20-18-28(21-7-5-4-6-8-21)25-23(20)19-9-11-22(30-2)12-10-19/h4-12,18H,3,13-17H2,1-2H3
- InChI Key
- DWDRONHFNFACCT-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)CC1
- Source
- ZINC000020681005
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.83 Å2 | LogP | 3.876 |
| LogS | -3.628 | LogD | 4.093 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.834 | Pgp substrate | 0.005 |
| HIA | 0.965 | F20 % | 0.985 |
| F30 % | 0.709 | Caco-2 | -4.531 |
| MDCK | -4.928 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.165 | PPB | 96.699 |
| VD | 1.451 | Fu | 1.361 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.212 | CYP1A2 substrate | 0.774 |
| CYP2A6 substrate | 0.331 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.951 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.952 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.17 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.198 |
| CYP3A4 inhibitor | 0.117 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.104 | CL | 9.395 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.868 | Hepatotoxicity | 0.524 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.447 |
| FDAMDD | 0.345 | Skin Sensitization | 0.721 |
| Carcinogenicity | 0.679 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.362 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.399 | IGC50 | 4.427 |
| LC50FM | 3.952 | LC50DM | -4.948 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.711 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.616 | NR-Aromatase | 0.031 |
| NR-ER | 0.578 | NR-ER-LBD | 0.523 |
| NR-PPAR-gamma | 0.18 | SR-ARE | 0.857 |
| SR-ATAD5 | 0.582 | SR-HSE | 0.139 |
| SR-MMP | 0.084 | SR-p53 | 0.258 |
Similar covalent drugs
No similar covalent drugs found for this compound.