Compound information
- Natural Products
- ZC2360285
- Molecular Formula
- C20H25N3O
- Molecular Weight
- 323.19976242 g/mol
- Structure
-
- IUPAC Name
- 4-[2-(p-tolyl)ethyl]-N-(3-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C20H25N3O/c1-16-4-6-17(7-5-16)8-9-18-10-13-23(14-11-18)20(24)22-19-3-2-12-21-15-19/h2-7,12,15,18H,8-11,13-14H2,1H3,(H,22,24)
- InChI Key
- FLEUDZZXMQNCMQ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(CCC2CCN(C(=O)Nc3cccnc3)CC2)cc1
- Source
- ZINC000058423574
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 4.296 |
| LogS | -3.571 | LogD | 3.853 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.21 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.944 | Caco-2 | -4.754 |
| MDCK | -5.027 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.051 | PPB | 87.257 |
| VD | 0.772 | Fu | 1.833 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.468 | CYP1A2 substrate | 0.654 |
| CYP2A6 substrate | 0.596 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.934 | CYP2C19 substrate | 0.802 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.776 |
| CYP2C9 substrate | 0.06 | CYP2D6 inhibitor | 0.421 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.882 |
| CYP3A4 inhibitor | 0.916 | CYP3A4 substrate | 0.948 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.478 | CL | 8.008 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.982 | Hepatotoxicity | 0.638 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.039 |
| FDAMDD | 0.656 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.017 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.867 | IGC50 | 4.18 |
| LC50FM | 3.224 | LC50DM | 3.108 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.185 | NR-AR-LBD | 0.161 |
| NR-AhR | 0.634 | NR-Aromatase | 0.909 |
| NR-ER | 0.448 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.336 | SR-ARE | 0.811 |
| SR-ATAD5 | 0.514 | SR-HSE | 0.404 |
| SR-MMP | 0.91 | SR-p53 | 0.096 |
Similar covalent drugs
No similar covalent drugs found for this compound.