Compound information
- Natural Products
- ZC1725323
- Molecular Formula
- C18H19NO
- Molecular Weight
- 265.146664228 g/mol
- Structure
-
- IUPAC Name
- (4S)-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-/m0/s1
- InChI Key
- AGHHORUMQZMFMQ-KRWDZBQOSA-N
- SMILES
- O=C1CN(Cc2ccccc2)CC[C@H]1c1ccccc1
- Source
- ZINC000261361064
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 | 3.296 |
| LogS | -3.103 | LogD | 3.008 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.838 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.926 | Caco-2 | -4.563 |
| MDCK | -4.285 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.98 | PPB | 66.783 |
| VD | 2.595 | Fu | 0.825 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.077 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.832 | CYP2B6 substrate | 0.931 |
| CYP2C19 inhibitor | 0.304 | CYP2C19 substrate | 0.93 |
| CYP2C8 substrate | 0.874 | CYP2C9 inhibitor | 0.125 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.873 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.216 |
| CYP3A4 inhibitor | 0.104 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.718 | CL | 16.002 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.309 | Hepatotoxicity | 0.409 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.728 |
| FDAMDD | 0.939 | Skin Sensitization | 0.955 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.315 | Respiratory Toxicity | 0.821 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.897 | IGC50 | 3.539 |
| LC50FM | 4.562 | LC50DM | 4.181 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.271 | NR-AR-LBD | 0.438 |
| NR-AhR | 0.01 | NR-Aromatase | 0.028 |
| NR-ER | 0.409 | NR-ER-LBD | 0.459 |
| NR-PPAR-gamma | 0.325 | SR-ARE | 0.075 |
| SR-ATAD5 | 0.56 | SR-HSE | 0.164 |
| SR-MMP | 0.012 | SR-p53 | 0.015 |
Similar covalent drugs
No similar covalent drugs found for this compound.