Compound information
- Natural Products
- ZC767065
- Molecular Formula
- C15H19NO2
- Molecular Weight
- 245.141578848 g/mol
- Structure
-
- IUPAC Name
- ethyl 1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate
- InChI
- InChI=1S/C15H19NO2/c1-2-18-15(17)14-9-6-10-16(12-14)11-13-7-4-3-5-8-13/h3-5,7-9H,2,6,10-12H2,1H3
- InChI Key
- GATVCEPLAPUOKG-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C1=CCCN(Cc2ccccc2)C1
- Source
- ZINC000072194135
Warheads
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.54 Å2 | LogP | 2.928 |
| LogS | -2.397 | LogD | 2.876 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.574 | Pgp substrate | 0.015 |
| HIA | 0.968 | F20 % | 0.7 |
| F30 % | 0.081 | Caco-2 | -4.655 |
| MDCK | -4.493 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.964 | PPB | 72.186 |
| VD | 2.565 | Fu | 0.492 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.132 | CYP1A2 substrate | 0.695 |
| CYP2A6 substrate | 0.936 | CYP2B6 substrate | 0.887 |
| CYP2C19 inhibitor | 0.884 | CYP2C19 substrate | 0.815 |
| CYP2C8 substrate | 0.636 | CYP2C9 inhibitor | 0.247 |
| CYP2C9 substrate | 0.288 | CYP2D6 inhibitor | 0.976 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.256 |
| CYP3A4 inhibitor | 0.062 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.787 | CL | 13.685 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.986 | Hepatotoxicity | 0.16 |
| Mutagenicity | 0.129 | Rat Oral Acute Toxicity | 0.314 |
| FDAMDD | 0.41 | Skin Sensitization | 0.945 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.517 | Respiratory Toxicity | 0.635 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.196 | IGC50 | 3.632 |
| LC50FM | 4.262 | LC50DM | 3.64 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.268 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.013 | NR-Aromatase | 0.021 |
| NR-ER | 0.298 | NR-ER-LBD | 0.376 |
| NR-PPAR-gamma | 0.144 | SR-ARE | 0.413 |
| SR-ATAD5 | 0.326 | SR-HSE | 0.157 |
| SR-MMP | 0.007 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.