Compound information
- Natural Products
- ZC498345
- Molecular Formula
- C18H25N5O
- Molecular Weight
- 327.20591042 g/mol
- Structure
-
- IUPAC Name
- N,N-dimethyl-4-[(3-methyl-1-phenyl-pyrazol-4-yl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H25N5O/c1-15-16(14-23(19-15)17-7-5-4-6-8-17)13-21-9-11-22(12-10-21)18(24)20(2)3/h4-8,14H,9-13H2,1-3H3
- InChI Key
- SGOSHRJEVXKGTP-UHFFFAOYSA-N
- SMILES
- Cc1nn(-c2ccccc2)cc1CN1CCN(C(=O)N(C)C)CC1
- Source
- ZINC000095982531
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 44.61 Å2 | LogP | 1.387 |
| LogS | -0.875 | LogD | 2.359 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.955 |
| HIA | 0.791 | F20 % | 0.507 |
| F30 % | 0.787 | Caco-2 | -4.634 |
| MDCK | -5.351 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.972 | PPB | 80.636 |
| VD | 0.683 | Fu | 0.44 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.756 |
| CYP2A6 substrate | 0.736 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.238 | CYP2C19 substrate | 0.788 |
| CYP2C8 substrate | 0.807 | CYP2C9 inhibitor | 0.011 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.113 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.708 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.299 | CL | 6.485 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.834 |
| Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.766 |
| FDAMDD | 0.318 | Skin Sensitization | 0.944 |
| Carcinogenicity | 0.836 | Eye Corrosion | 0.022 |
| Eye Irritation | 0.035 | Respiratory Toxicity | 0.436 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.964 | IGC50 | 2.081 |
| LC50FM | 0.723 | LC50DM | -4.024 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.549 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.43 | NR-Aromatase | 0.021 |
| NR-ER | 0.357 | NR-ER-LBD | 0.319 |
| NR-PPAR-gamma | 0.125 | SR-ARE | 0.272 |
| SR-ATAD5 | 0.319 | SR-HSE | 0.081 |
| SR-MMP | 0.008 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.