Compound information
- Natural Products
- ZC2141242
- Molecular Formula
- C19H22FN3O2
- Molecular Weight
- 343.169605164 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluoro-3-methoxy-phenyl)-4-(3-pyridylmethyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C19H22FN3O2/c1-25-18-12-16(4-5-17(18)20)22-19(24)23-9-6-14(7-10-23)11-15-3-2-8-21-13-15/h2-5,8,12-14H,6-7,9-11H2,1H3,(H,22,24)
- InChI Key
- XVEYLVHPYXRNOI-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)N2CCC(Cc3cccnc3)CC2)ccc1F
- Source
- ZINC000253430853
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 3.523 |
| LogS | -3.468 | LogD | 3.246 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.249 | Pgp substrate | 0.299 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.971 | Caco-2 | -4.865 |
| MDCK | -5.302 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.107 | PPB | 81.39 |
| VD | 0.816 | Fu | 1.194 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.982 | CYP1A2 substrate | 0.755 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.713 |
| CYP2C19 inhibitor | 0.93 | CYP2C19 substrate | 0.859 |
| CYP2C8 substrate | 0.787 | CYP2C9 inhibitor | 0.832 |
| CYP2C9 substrate | 0.201 | CYP2D6 inhibitor | 0.7 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.882 |
| CYP3A4 inhibitor | 0.895 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.506 | CL | 10.729 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.904 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.07 |
| FDAMDD | 0.617 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.095 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.558 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.122 | IGC50 | 3.077 |
| LC50FM | 1.234 | LC50DM | 4.37 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.2 | NR-AR-LBD | 0.171 |
| NR-AhR | 0.79 | NR-Aromatase | 0.873 |
| NR-ER | 0.338 | NR-ER-LBD | 0.318 |
| NR-PPAR-gamma | 0.291 | SR-ARE | 0.802 |
| SR-ATAD5 | 0.589 | SR-HSE | 0.273 |
| SR-MMP | 0.805 | SR-p53 | 0.216 |
Similar covalent drugs
No similar covalent drugs found for this compound.