Compound information
- Natural Products
- ZC1722345
- Molecular Formula
- C18H19NO
- Molecular Weight
- 265.146664228 g/mol
- Structure
-
- IUPAC Name
- (4R)-1-benzyl-4-phenyl-piperidin-3-one
- InChI
- InChI=1S/C18H19NO/c20-18-14-19(13-15-7-3-1-4-8-15)12-11-17(18)16-9-5-2-6-10-16/h1-10,17H,11-14H2/t17-/m1/s1
- InChI Key
- AGHHORUMQZMFMQ-QGZVFWFLSA-N
- SMILES
- O=C1CN(Cc2ccccc2)CC[C@@H]1c1ccccc1
- Source
- ZINC000261361065
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 Å2 | LogP | 3.366 |
| LogS | -3.282 | LogD | 2.785 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.047 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.964 | Caco-2 | -4.535 |
| MDCK | -4.225 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 58.412 |
| VD | 2.27 | Fu | 1.046 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.044 | CYP1A2 substrate | 0.716 |
| CYP2A6 substrate | 0.877 | CYP2B6 substrate | 0.92 |
| CYP2C19 inhibitor | 0.774 | CYP2C19 substrate | 0.851 |
| CYP2C8 substrate | 0.812 | CYP2C9 inhibitor | 0.054 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.965 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.136 |
| CYP3A4 inhibitor | 0.096 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.771 | CL | 13.048 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.962 | Hepatotoxicity | 0.288 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.618 |
| FDAMDD | 0.874 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.343 | Respiratory Toxicity | 0.833 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.989 | IGC50 | 3.707 |
| LC50FM | 4.245 | LC50DM | 4.362 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.284 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.006 | NR-Aromatase | 0.026 |
| NR-ER | 0.343 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.213 | SR-ARE | 0.063 |
| SR-ATAD5 | 0.319 | SR-HSE | 0.136 |
| SR-MMP | 0.012 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.