Compound information
- Natural Products
- ZC768467
- Molecular Formula
- C14H19NO
- Molecular Weight
- 217.146664228 g/mol
- Structure
-
- IUPAC Name
- (4S)-1-benzyl-4-ethyl-piperidin-3-one
- InChI
- InChI=1S/C14H19NO/c1-2-13-8-9-15(11-14(13)16)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3/t13-/m0/s1
- InChI Key
- JXHKGEHFTYIWSJ-ZDUSSCGKSA-N
- SMILES
- CC[C@H]1CCN(Cc2ccccc2)CC1=O
- Source
- ZINC000169794911
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| 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 | 2.554 |
| LogS | -2.027 | LogD | 2.418 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.268 |
| HIA | 0.971 | F20 % | 0.982 |
| F30 % | 0.862 | Caco-2 | -4.57 |
| MDCK | -4.194 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.908 | PPB | 60.419 |
| VD | 3.345 | Fu | 0.385 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.637 |
| CYP2A6 substrate | 0.862 | CYP2B6 substrate | 0.899 |
| CYP2C19 inhibitor | 0.133 | CYP2C19 substrate | 0.914 |
| CYP2C8 substrate | 0.707 | CYP2C9 inhibitor | 0.04 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.278 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.136 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.895 | CL | 17.062 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.567 | Hepatotoxicity | 0.52 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.591 |
| FDAMDD | 0.793 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.796 | Respiratory Toxicity | 0.937 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.123 | IGC50 | 2.841 |
| LC50FM | 4.002 | LC50DM | 3.864 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.198 | NR-AR-LBD | 0.304 |
| NR-AhR | 0.006 | NR-Aromatase | 0.027 |
| NR-ER | 0.299 | NR-ER-LBD | 0.353 |
| NR-PPAR-gamma | 0.209 | SR-ARE | 0.051 |
| SR-ATAD5 | 0.32 | SR-HSE | 0.131 |
| SR-MMP | 0.008 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.