Compound information
- Natural Products
- ZC759415
- Molecular Formula
- C14H20N2O2
- Molecular Weight
- 248.15247788 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(3R)-1-methyl-3-piperidyl]carbamate
- InChI
- InChI=1S/C14H20N2O2/c1-16-9-5-8-13(10-16)15-14(17)18-11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,15,17)/t13-/m1/s1
- InChI Key
- SLOROVLITRFUFM-CYBMUJFWSA-N
- SMILES
- CN1CCC[C@@H](NC(=O)OCc2ccccc2)C1
- Source
- ZINC000108186077
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 2.197 |
| LogS | -1.984 | LogD | 1.891 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.057 | Pgp substrate | 0.407 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.21 | Caco-2 | -4.727 |
| MDCK | -4.719 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.747 | PPB | 43.143 |
| VD | 2.403 | Fu | 0.217 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.648 | CYP1A2 substrate | 0.784 |
| CYP2A6 substrate | 0.7 | CYP2B6 substrate | 0.726 |
| CYP2C19 inhibitor | 0.222 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.793 | CYP2C9 inhibitor | 0.059 |
| CYP2C9 substrate | 0.978 | CYP2D6 inhibitor | 0.73 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.526 |
| CYP3A4 inhibitor | 0.053 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.395 | CL | 6.282 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.391 | Hepatotoxicity | 0.556 |
| Mutagenicity | 0.213 | Rat Oral Acute Toxicity | 0.244 |
| FDAMDD | 0.298 | Skin Sensitization | 0.777 |
| Carcinogenicity | 0.03 | Eye Corrosion | 0.018 |
| Eye Irritation | 0.02 | Respiratory Toxicity | 0.892 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.125 | IGC50 | 2.803 |
| LC50FM | 3.145 | LC50DM | 3.1 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.248 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.003 | NR-Aromatase | 0.018 |
| NR-ER | 0.315 | NR-ER-LBD | 0.327 |
| NR-PPAR-gamma | 0.151 | SR-ARE | 0.045 |
| SR-ATAD5 | 0.301 | SR-HSE | 0.109 |
| SR-MMP | 0.008 | SR-p53 | 0.036 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.