Compound information
- Natural Products
- ZC959615
- Molecular Formula
- C15H18BrNO3
- Molecular Weight
- 339.047005536 g/mol
- Structure
-
- IUPAC Name
- ethyl (4R)-1-benzyl-4-bromo-3-oxo-piperidine-4-carboxylate
- InChI
- InChI=1S/C15H18BrNO3/c1-2-20-14(19)15(16)8-9-17(11-13(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3/t15-/m1/s1
- InChI Key
- INIJWFZELPHMIL-OAHLLOKOSA-N
- SMILES
- CCOC(=O)[C@@]1(Br)CCN(Cc2ccccc2)CC1=O
- Source
- ZINC000072194256
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 2.783 |
| LogS | -3.0 | LogD | 2.102 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.064 | Pgp substrate | 0.154 |
| HIA | 0.961 | F20 % | 0.987 |
| F30 % | 0.96 | Caco-2 | -4.444 |
| MDCK | -4.363 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 35.542 |
| VD | 2.223 | Fu | 0.273 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.663 |
| CYP2A6 substrate | 0.828 | CYP2B6 substrate | 0.861 |
| CYP2C19 inhibitor | 0.745 | CYP2C19 substrate | 0.924 |
| CYP2C8 substrate | 0.709 | CYP2C9 inhibitor | 0.017 |
| CYP2C9 substrate | 0.419 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.875 | CYP2E1 substrate | 0.168 |
| CYP3A4 inhibitor | 0.514 | CYP3A4 substrate | 0.935 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.895 | CL | 12.318 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.084 | Hepatotoxicity | 0.927 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.524 |
| FDAMDD | 0.553 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.458 | Eye Corrosion | 0.472 |
| Eye Irritation | 0.87 | Respiratory Toxicity | 0.5 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.272 | IGC50 | 2.784 |
| LC50FM | 3.601 | LC50DM | 4.06 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.256 | NR-AR-LBD | 0.808 |
| NR-AhR | 0.014 | NR-Aromatase | 0.034 |
| NR-ER | 0.324 | NR-ER-LBD | 0.327 |
| NR-PPAR-gamma | 0.18 | SR-ARE | 0.039 |
| SR-ATAD5 | 0.625 | SR-HSE | 0.081 |
| SR-MMP | 0.011 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.