Compound information
- Natural Products
- ZC1186945
- Molecular Formula
- C16H24N2O2
- Molecular Weight
- 276.183778008 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(ethylaminomethyl)piperidine-1-carboxylate
- InChI
- InChI=1S/C16H24N2O2/c1-2-17-12-14-8-10-18(11-9-14)16(19)20-13-15-6-4-3-5-7-15/h3-7,14,17H,2,8-13H2,1H3
- InChI Key
- XLGFNRJFDOPKCM-UHFFFAOYSA-N
- SMILES
- CCNCC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000079437183
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 2.92 |
| LogS | -1.972 | LogD | 2.633 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.119 | Pgp substrate | 0.894 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.731 | Caco-2 | -4.563 |
| MDCK | -4.687 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.914 | PPB | 51.257 |
| VD | 1.035 | Fu | 0.004 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.838 | CYP1A2 substrate | 0.7 |
| CYP2A6 substrate | 0.699 | CYP2B6 substrate | 0.754 |
| CYP2C19 inhibitor | 0.233 | CYP2C19 substrate | 0.747 |
| CYP2C8 substrate | 0.584 | CYP2C9 inhibitor | 0.088 |
| CYP2C9 substrate | 0.087 | CYP2D6 inhibitor | 0.778 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.276 |
| CYP3A4 inhibitor | 0.136 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.52 | CL | 5.894 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.822 | Hepatotoxicity | 0.588 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.345 |
| FDAMDD | 0.608 | Skin Sensitization | 0.756 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.057 | Respiratory Toxicity | 0.857 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.374 | IGC50 | 3.294 |
| LC50FM | 3.409 | LC50DM | 1.918 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.406 | NR-AR-LBD | 0.18 |
| NR-AhR | 0.004 | NR-Aromatase | 0.026 |
| NR-ER | 0.285 | NR-ER-LBD | 0.346 |
| NR-PPAR-gamma | 0.155 | SR-ARE | 0.069 |
| SR-ATAD5 | 0.303 | SR-HSE | 0.246 |
| SR-MMP | 0.009 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.