Compound information
- Natural Products
- ZC639031
- Molecular Formula
- C15H22N2O3
- Molecular Weight
- 278.163042564 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[1-(2-hydroxyethyl)-4-piperidyl]carbamate
- InChI
- InChI=1S/C15H22N2O3/c18-11-10-17-8-6-14(7-9-17)16-15(19)20-12-13-4-2-1-3-5-13/h1-5,14,18H,6-12H2,(H,16,19)
- InChI Key
- GRQLFMUQMMIMHU-UHFFFAOYSA-N
- SMILES
- O=C(NC1CCN(CCO)CC1)OCc1ccccc1
- Source
- ZINC000079410890
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 61.8 Å2 | LogP | 1.375 |
| LogS | -1.939 | LogD | 1.483 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.992 |
| HIA | 0.63 | F20 % | 0.968 |
| F30 % | 0.039 | Caco-2 | -4.89 |
| MDCK | -4.774 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.697 | PPB | 46.362 |
| VD | 2.026 | Fu | -0.03 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.046 | CYP1A2 substrate | 0.623 |
| CYP2A6 substrate | 0.649 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.019 | CYP2C19 substrate | 0.799 |
| CYP2C8 substrate | 0.572 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.47 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.132 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.84 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.386 | CL | 5.504 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.62 | Hepatotoxicity | 0.227 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.182 | Skin Sensitization | 0.826 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.799 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.129 | IGC50 | 2.353 |
| LC50FM | 3.056 | LC50DM | 1.43 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.382 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.003 | NR-Aromatase | 0.019 |
| NR-ER | 0.314 | NR-ER-LBD | 0.346 |
| NR-PPAR-gamma | 0.149 | SR-ARE | 0.081 |
| SR-ATAD5 | 0.272 | SR-HSE | 0.136 |
| SR-MMP | 0.008 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.