Compound information
- Natural Products
- ZC1895288
- Molecular Formula
- C19H24N4O2
- Molecular Weight
- 340.189926008 g/mol
- Structure
-
- IUPAC Name
- 4-(cyclobutoxy)-N-(1-phenylpyrazol-4-yl)piperidine-1-carboxamide
- InChI
- InChI=1S/C19H24N4O2/c24-19(22-11-9-18(10-12-22)25-17-7-4-8-17)21-15-13-20-23(14-15)16-5-2-1-3-6-16/h1-3,5-6,13-14,17-18H,4,7-12H2,(H,21,24)
- InChI Key
- QZLXKEVOQSEAFC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cnn(-c2ccccc2)c1)N1CCC(OC2CCC2)CC1
- Source
- ZINC000563692416
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 59.39 Å2 | LogP | 2.979 |
| LogS | -3.899 | LogD | 3.393 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.113 | Pgp substrate | 0.038 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.809 | Caco-2 | -4.804 |
| MDCK | -5.56 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.118 | PPB | 85.802 |
| VD | 0.981 | Fu | 0.834 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.217 | CYP1A2 substrate | 0.458 |
| CYP2A6 substrate | 0.396 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.921 | CYP2C19 substrate | 0.616 |
| CYP2C8 substrate | 0.544 | CYP2C9 inhibitor | 0.384 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.112 |
| CYP2D6 substrate | 0.637 | CYP2E1 substrate | 0.124 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.803 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.167 | CL | 8.505 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.824 | Hepatotoxicity | 0.947 |
| Mutagenicity | 0.121 | Rat Oral Acute Toxicity | 0.125 |
| FDAMDD | 0.36 | Skin Sensitization | 0.766 |
| Carcinogenicity | 0.194 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.113 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.359 | IGC50 | 3.068 |
| LC50FM | -7.471 | LC50DM | -2.768 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.396 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.634 | NR-Aromatase | 0.577 |
| NR-ER | 0.647 | NR-ER-LBD | 0.4 |
| NR-PPAR-gamma | 0.42 | SR-ARE | 0.876 |
| SR-ATAD5 | 0.711 | SR-HSE | 0.321 |
| SR-MMP | 0.587 | SR-p53 | 0.646 |
Similar covalent drugs
No similar covalent drugs found for this compound.