Compound information
- Natural Products
- ZC2118782
- Molecular Formula
- C20H24N2O2
- Molecular Weight
- 324.183778008 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(1-benzyl-4-piperidyl)carbamate
- InChI
- InChI=1S/C20H24N2O2/c23-20(24-16-18-9-5-2-6-10-18)21-19-11-13-22(14-12-19)15-17-7-3-1-4-8-17/h1-10,19H,11-16H2,(H,21,23)
- InChI Key
- VZHJWMOVSNSVSX-UHFFFAOYSA-N
- SMILES
- O=C(NC1CCN(Cc2ccccc2)CC1)OCc1ccccc1
- Source
- ZINC000035636476
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| 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 | 3.641 |
| LogS | -3.824 | LogD | 3.617 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.153 | Pgp substrate | 0.871 |
| HIA | 0.949 | F20 % | 0.971 |
| F30 % | 0.048 | Caco-2 | -4.777 |
| MDCK | -4.619 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.828 | PPB | 95.229 |
| VD | 2.678 | Fu | 1.097 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.403 | CYP1A2 substrate | 0.743 |
| CYP2A6 substrate | 0.789 | CYP2B6 substrate | 0.817 |
| CYP2C19 inhibitor | 0.845 | CYP2C19 substrate | 0.757 |
| CYP2C8 substrate | 0.732 | CYP2C9 inhibitor | 0.423 |
| CYP2C9 substrate | 0.099 | CYP2D6 inhibitor | 0.995 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.163 |
| CYP3A4 inhibitor | 0.329 | CYP3A4 substrate | 0.924 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.32 | CL | 8.544 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.986 | Hepatotoxicity | 0.109 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.294 |
| FDAMDD | 0.65 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.854 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.465 | IGC50 | 3.776 |
| LC50FM | 3.708 | LC50DM | 3.339 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.382 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.005 | NR-Aromatase | 0.022 |
| NR-ER | 0.292 | NR-ER-LBD | 0.366 |
| NR-PPAR-gamma | 0.168 | SR-ARE | 0.657 |
| SR-ATAD5 | 0.327 | SR-HSE | 0.288 |
| SR-MMP | 0.012 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.