Compound information
- Natural Products
- ZC1820224
- Molecular Formula
- C22H30N4O
- Molecular Weight
- 366.24196158 g/mol
- Structure
-
- IUPAC Name
- N-cyclopropyl-3-[1-[(1-methyl-3-phenyl-pyrazol-4-yl)methyl]-4-piperidyl]propanamide
- InChI
- InChI=1S/C22H30N4O/c1-25-15-19(22(24-25)18-5-3-2-4-6-18)16-26-13-11-17(12-14-26)7-10-21(27)23-20-8-9-20/h2-6,15,17,20H,7-14,16H2,1H3,(H,23,27)
- InChI Key
- BJQLLOVWIMVNFX-UHFFFAOYSA-N
- SMILES
- Cn1cc(CN2CCC(CCC(=O)NC3CC3)CC2)c(-c2ccccc2)n1
- Source
- ZINC000011816161
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.16 Å2 | LogP | 2.843 |
| LogS | -2.83 | LogD | 2.746 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.971 | Pgp substrate | 0.96 |
| HIA | 0.96 | F20 % | 0.971 |
| F30 % | 0.643 | Caco-2 | -4.939 |
| MDCK | -5.365 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.966 | PPB | 92.3 |
| VD | 1.81 | Fu | 0.597 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.495 |
| CYP2A6 substrate | 0.409 | CYP2B6 substrate | 0.714 |
| CYP2C19 inhibitor | 0.41 | CYP2C19 substrate | 0.653 |
| CYP2C8 substrate | 0.491 | CYP2C9 inhibitor | 0.022 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.816 |
| CYP2D6 substrate | 0.914 | CYP2E1 substrate | 0.154 |
| CYP3A4 inhibitor | 0.17 | CYP3A4 substrate | 0.688 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.069 | CL | 10.494 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.266 | Hepatotoxicity | 0.254 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.299 |
| FDAMDD | 0.708 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.102 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.838 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.645 | IGC50 | 3.095 |
| LC50FM | -3.515 | LC50DM | -3.216 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.477 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.019 | NR-Aromatase | 0.028 |
| NR-ER | 0.283 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.237 | SR-ARE | 0.256 |
| SR-ATAD5 | 0.295 | SR-HSE | 0.253 |
| SR-MMP | 0.012 | SR-p53 | 0.059 |
Similar covalent drugs
No similar covalent drugs found for this compound.