Compound information
- Natural Products
- ZC2418678
- Molecular Formula
- C18H19FN2O
- Molecular Weight
- 298.148141448 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-phenyl-piperidine-1-carboxamide
- InChI
- InChI=1S/C18H19FN2O/c19-16-7-4-8-17(13-16)20-18(22)21-11-9-15(10-12-21)14-5-2-1-3-6-14/h1-8,13,15H,9-12H2,(H,20,22)
- InChI Key
- HGWRIRJTKBAGMI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCC(c2ccccc2)CC1
- Source
- ZINC000004105072
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 4.296 |
| LogS | -4.422 | LogD | 4.043 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.972 | Pgp substrate | 0.142 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.966 | Caco-2 | -4.748 |
| MDCK | -4.91 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.125 | PPB | 97.556 |
| VD | 0.969 | Fu | 1.953 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.456 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.675 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.964 | CYP2C19 substrate | 0.922 |
| CYP2C8 substrate | 0.768 | CYP2C9 inhibitor | 0.514 |
| CYP2C9 substrate | 0.369 | CYP2D6 inhibitor | 0.928 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.868 |
| CYP3A4 inhibitor | 0.067 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.158 | CL | 5.202 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.756 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.678 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.2 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.294 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.188 | IGC50 | 3.815 |
| LC50FM | 2.967 | LC50DM | 4.911 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.212 | NR-AR-LBD | 0.163 |
| NR-AhR | 0.538 | NR-Aromatase | 0.093 |
| NR-ER | 0.588 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.414 | SR-ARE | 0.792 |
| SR-ATAD5 | 0.501 | SR-HSE | 0.191 |
| SR-MMP | 0.664 | SR-p53 | 0.066 |
Similar covalent drugs
No similar covalent drugs found for this compound.