Compound information
- Natural Products
- ZC1626560
- Molecular Formula
- C15H19NO2
- Molecular Weight
- 245.141578848 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-vinylpiperidine-1-carboxylate
- InChI
- InChI=1S/C15H19NO2/c1-2-13-8-10-16(11-9-13)15(17)18-12-14-6-4-3-5-7-14/h2-7,13H,1,8-12H2
- InChI Key
- BKXGBWISORPRSG-UHFFFAOYSA-N
- SMILES
- C=CC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000113873917
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.54 Å2 | LogP | 3.737 |
| LogS | -3.943 | LogD | 3.497 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.72 | Pgp substrate | 0.095 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.843 | Caco-2 | -4.287 |
| MDCK | -4.6 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.399 | PPB | 69.283 |
| VD | 1.878 | Fu | 0.756 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.662 | CYP1A2 substrate | 0.488 |
| CYP2A6 substrate | 0.639 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.863 | CYP2C19 substrate | 0.744 |
| CYP2C8 substrate | 0.597 | CYP2C9 inhibitor | 0.759 |
| CYP2C9 substrate | 0.436 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.726 | CYP2E1 substrate | 0.715 |
| CYP3A4 inhibitor | 0.598 | CYP3A4 substrate | 0.934 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.32 | CL | 6.293 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.896 | Hepatotoxicity | 0.871 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.038 |
| FDAMDD | 0.699 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.172 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.416 | Respiratory Toxicity | 0.024 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.898 | IGC50 | 3.848 |
| LC50FM | 3.729 | LC50DM | 5.051 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.434 | NR-AR-LBD | 0.169 |
| NR-AhR | 0.018 | NR-Aromatase | 0.033 |
| NR-ER | 0.242 | NR-ER-LBD | 0.394 |
| NR-PPAR-gamma | 0.209 | SR-ARE | 0.212 |
| SR-ATAD5 | 0.326 | SR-HSE | 0.396 |
| SR-MMP | 0.009 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.