Compound information
- Natural Products
- ZC756786
- Molecular Formula
- C14H20N2O2
- Molecular Weight
- 248.15247788 g/mol
- Structure
-
- IUPAC Name
- benzyl (3S)-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-/m0/s1
- InChI Key
- PAQAPNMIMNVLJD-ZDUSSCGKSA-N
- SMILES
- CCN[C@H]1CCN(C(=O)OCc2ccccc2)C1
- Source
- ZINC000038418565
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 | 2.088 |
| LogS | -1.356 | LogD | 2.077 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.745 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.496 | Caco-2 | -4.491 |
| MDCK | -4.814 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.499 | PPB | 50.063 |
| VD | 1.656 | Fu | 0.067 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.825 | CYP1A2 substrate | 0.805 |
| CYP2A6 substrate | 0.711 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.362 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.746 | CYP2C9 inhibitor | 0.061 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.232 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.726 |
| CYP3A4 inhibitor | 0.055 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.37 | CL | 6.378 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.216 | Hepatotoxicity | 0.913 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.516 |
| FDAMDD | 0.531 | Skin Sensitization | 0.766 |
| Carcinogenicity | 0.192 | Eye Corrosion | 0.062 |
| Eye Irritation | 0.451 | Respiratory Toxicity | 0.87 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.166 | IGC50 | 2.753 |
| LC50FM | 2.866 | LC50DM | -1.226 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.373 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.004 | NR-Aromatase | 0.023 |
| NR-ER | 0.271 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.158 | SR-ARE | 0.038 |
| SR-ATAD5 | 0.316 | SR-HSE | 0.124 |
| SR-MMP | 0.007 | SR-p53 | 0.013 |
Similar covalent drugs
No similar covalent drugs found for this compound.