Compound information
- Natural Products
- ZC2123620
- Molecular Formula
- C20H24N2O2
- Molecular Weight
- 324.183778008 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(benzylamino)piperidine-1-carboxylate
- InChI
- InChI=1S/C20H24N2O2/c23-20(24-16-18-9-5-2-6-10-18)22-13-11-19(12-14-22)21-15-17-7-3-1-4-8-17/h1-10,19,21H,11-16H2
- InChI Key
- WLWMPHXMKPXNSW-UHFFFAOYSA-N
- SMILES
- O=C(OCc1ccccc1)N1CCC(NCc2ccccc2)CC1
- Source
- ZINC000039951994
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 | 3.648 |
| LogS | -3.926 | LogD | 3.453 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.463 | Pgp substrate | 0.175 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.392 | Caco-2 | -4.418 |
| MDCK | -4.869 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 82.0 |
| VD | 2.815 | Fu | 0.733 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.064 | CYP1A2 substrate | 0.675 |
| CYP2A6 substrate | 0.698 | CYP2B6 substrate | 0.776 |
| CYP2C19 inhibitor | 0.891 | CYP2C19 substrate | 0.738 |
| CYP2C8 substrate | 0.641 | CYP2C9 inhibitor | 0.749 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.776 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.51 |
| CYP3A4 inhibitor | 0.249 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.26 | CL | 5.174 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.923 | Hepatotoxicity | 0.31 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.447 |
| FDAMDD | 0.763 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.694 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.664 | IGC50 | 3.82 |
| LC50FM | 3.354 | LC50DM | 0.043 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.501 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.01 | NR-Aromatase | 0.024 |
| NR-ER | 0.276 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.17 | SR-ARE | 0.155 |
| SR-ATAD5 | 0.339 | SR-HSE | 0.39 |
| SR-MMP | 0.015 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.