Compound information
- Natural Products
- ZC752226
- Molecular Formula
- C14H20N2O2
- Molecular Weight
- 248.15247788 g/mol
- Structure
-
- IUPAC Name
- benzyl (3R)-3-(ethylamino)pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C14H20N2O2/c1-2-15-13-8-9-16(10-13)14(17)18-11-12-6-4-3-5-7-12/h3-7,13,15H,2,8-11H2,1H3/t13-/m1/s1
- InChI Key
- PAQAPNMIMNVLJD-CYBMUJFWSA-N
- SMILES
- CCN[C@@H]1CCN(C(=O)OCc2ccccc2)C1
- Source
- ZINC000038418564
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 2.058 |
| LogS | -1.637 | LogD | 1.85 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.881 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.669 | Caco-2 | -4.442 |
| MDCK | -4.861 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.351 | PPB | 32.869 |
| VD | 2.311 | Fu | 0.112 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.833 | CYP1A2 substrate | 0.787 |
| CYP2A6 substrate | 0.733 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.33 | CYP2C19 substrate | 0.761 |
| CYP2C8 substrate | 0.705 | CYP2C9 inhibitor | 0.083 |
| CYP2C9 substrate | 0.972 | CYP2D6 inhibitor | 0.178 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.784 |
| CYP3A4 inhibitor | 0.088 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.351 | CL | 5.787 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.088 | Hepatotoxicity | 0.887 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.587 |
| FDAMDD | 0.543 | Skin Sensitization | 0.948 |
| Carcinogenicity | 0.133 | Eye Corrosion | 0.049 |
| Eye Irritation | 0.493 | Respiratory Toxicity | 0.871 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.086 | IGC50 | 2.79 |
| LC50FM | 3.026 | LC50DM | 0.03 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.424 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.005 | NR-Aromatase | 0.021 |
| NR-ER | 0.307 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.149 | SR-ARE | 0.029 |
| SR-ATAD5 | 0.307 | SR-HSE | 0.128 |
| SR-MMP | 0.008 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.