Compound information
- Natural Products
- ZC977300
- Molecular Formula
- C15H18BrNO3
- Molecular Weight
- 339.047005536 g/mol
- Structure
-
- IUPAC Name
- ethyl (4S)-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-/m0/s1
- InChI Key
- INIJWFZELPHMIL-HNNXBMFYSA-N
- SMILES
- CCOC(=O)[C@]1(Br)CCN(Cc2ccccc2)CC1=O
- Source
- ZINC000072194255
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 | 2.714 |
| LogS | -2.752 | LogD | 2.116 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.518 | Pgp substrate | 0.095 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.938 | Caco-2 | -4.517 |
| MDCK | -4.446 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.858 | PPB | 31.343 |
| VD | 2.857 | Fu | 0.322 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.513 |
| CYP2A6 substrate | 0.646 | CYP2B6 substrate | 0.817 |
| CYP2C19 inhibitor | 0.32 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.132 |
| CYP2C9 substrate | 0.101 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.84 | CYP2E1 substrate | 0.25 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.591 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.804 | CL | 15.454 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.123 | Hepatotoxicity | 0.817 |
| Mutagenicity | 0.085 | Rat Oral Acute Toxicity | 0.267 |
| FDAMDD | 0.464 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.053 | Eye Corrosion | 0.047 |
| Eye Irritation | 0.76 | Respiratory Toxicity | 0.629 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.201 | IGC50 | 3.424 |
| LC50FM | 3.746 | LC50DM | 4.115 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.299 | NR-AR-LBD | 0.888 |
| NR-AhR | 0.03 | NR-Aromatase | 0.066 |
| NR-ER | 0.391 | NR-ER-LBD | 0.366 |
| NR-PPAR-gamma | 0.188 | SR-ARE | 0.131 |
| SR-ATAD5 | 0.589 | SR-HSE | 0.098 |
| SR-MMP | 0.014 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.