Compound information
- Natural Products
- ZC768105
- Molecular Formula
- C13H17NO
- Molecular Weight
- 203.131014164 g/mol
- Structure
-
- IUPAC Name
- (4R)-1-benzyl-4-methyl-piperidin-3-one
- InChI
- InChI=1S/C13H17NO/c1-11-7-8-14(10-13(11)15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3/t11-/m1/s1
- InChI Key
- BSBVJNUGGBQEPO-LLVKDONJSA-N
- SMILES
- C[C@@H]1CCN(Cc2ccccc2)CC1=O
- Source
- ZINC000038847047
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 Å2 | LogP | 2.134 |
| LogS | -1.844 | LogD | 1.452 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.034 |
| HIA | 0.966 | F20 % | 0.41 |
| F30 % | 0.391 | Caco-2 | -4.52 |
| MDCK | -4.197 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.831 | PPB | 46.107 |
| VD | 2.409 | Fu | 0.38 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.111 | CYP1A2 substrate | 0.631 |
| CYP2A6 substrate | 0.879 | CYP2B6 substrate | 0.889 |
| CYP2C19 inhibitor | 0.45 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.662 | CYP2C9 inhibitor | 0.009 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.79 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.15 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.854 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.92 | CL | 15.278 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.359 | Hepatotoxicity | 0.576 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.531 |
| FDAMDD | 0.567 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.246 |
| Eye Irritation | 0.835 | Respiratory Toxicity | 0.922 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.028 | IGC50 | 2.561 |
| LC50FM | 3.629 | LC50DM | 3.87 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.227 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.005 | NR-Aromatase | 0.026 |
| NR-ER | 0.321 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.166 | SR-ARE | 0.051 |
| SR-ATAD5 | 0.27 | SR-HSE | 0.084 |
| SR-MMP | 0.008 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.