Compound information
- Natural Products
- ZC889619
- Molecular Formula
- C17H24N2O3
- Molecular Weight
- 304.178692628 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[[1-(oxetan-3-yl)-4-piperidyl]methyl]carbamate
- InChI
- InChI=1S/C17H24N2O3/c20-17(22-11-15-4-2-1-3-5-15)18-10-14-6-8-19(9-7-14)16-12-21-13-16/h1-5,14,16H,6-13H2,(H,18,20)
- InChI Key
- SBGVNFVUXMGLDP-UHFFFAOYSA-N
- SMILES
- O=C(NCC1CCN(C2COC2)CC1)OCc1ccccc1
- Source
- ZINC000071792084
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.8 Å2 | LogP | 2.075 |
| LogS | -2.068 | LogD | 2.461 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.619 | Pgp substrate | 0.949 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.346 | Caco-2 | -4.849 |
| MDCK | -5.032 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.818 | PPB | 58.992 |
| VD | 1.165 | Fu | 0.305 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.054 | CYP1A2 substrate | 0.453 |
| CYP2A6 substrate | 0.5 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.073 | CYP2C19 substrate | 0.688 |
| CYP2C8 substrate | 0.538 | CYP2C9 inhibitor | 0.067 |
| CYP2C9 substrate | 0.053 | CYP2D6 inhibitor | 0.962 |
| CYP2D6 substrate | 0.711 | CYP2E1 substrate | 0.147 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.893 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.219 | CL | 3.733 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.891 | Hepatotoxicity | 0.524 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.222 |
| FDAMDD | 0.297 | Skin Sensitization | 0.841 |
| Carcinogenicity | 0.221 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.748 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.289 | IGC50 | 2.931 |
| LC50FM | 3.096 | LC50DM | 3.612 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.349 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.002 | NR-Aromatase | 0.021 |
| NR-ER | 0.273 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.131 | SR-ARE | 0.151 |
| SR-ATAD5 | 0.297 | SR-HSE | 0.136 |
| SR-MMP | 0.008 | SR-p53 | 0.052 |
Similar covalent drugs
No similar covalent drugs found for this compound.