Compound information
- Natural Products
- ZC2862737
- Molecular Formula
- C21H20N2O2
- Molecular Weight
- 332.15247788 g/mol
- Structure
-
- IUPAC Name
- benzyl (2R)-2-(3-quinolyl)pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C21H20N2O2/c24-21(25-15-16-7-2-1-3-8-16)23-12-6-11-20(23)18-13-17-9-4-5-10-19(17)22-14-18/h1-5,7-10,13-14,20H,6,11-12,15H2/t20-/m1/s1
- InChI Key
- MUAKCLZBEOEHMW-HXUWFJFHSA-N
- SMILES
- O=C(OCc1ccccc1)N1CCC[C@@H]1c1cnc2ccccc2c1
- Source
- ZINC000072219562
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 42.43 Å2 | LogP | 4.123 |
| LogS | -4.294 | LogD | 4.161 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.93 | Pgp substrate | 0.01 |
| HIA | 0.966 | F20 % | 0.978 |
| F30 % | 0.463 | Caco-2 | -4.526 |
| MDCK | -4.711 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.289 | PPB | 98.19 |
| VD | 2.945 | Fu | 1.632 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.952 | CYP1A2 substrate | 0.824 |
| CYP2A6 substrate | 0.739 | CYP2B6 substrate | 0.764 |
| CYP2C19 inhibitor | 0.976 | CYP2C19 substrate | 0.798 |
| CYP2C8 substrate | 0.805 | CYP2C9 inhibitor | 0.913 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.047 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.906 |
| CYP3A4 inhibitor | 0.703 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.239 | CL | 3.882 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.896 | Hepatotoxicity | 0.891 |
| Mutagenicity | 0.107 | Rat Oral Acute Toxicity | 0.258 |
| FDAMDD | 0.85 | Skin Sensitization | 0.043 |
| Carcinogenicity | 0.181 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.171 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.234 | IGC50 | 4.494 |
| LC50FM | 2.236 | LC50DM | 3.78 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.468 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.317 | NR-Aromatase | 0.061 |
| NR-ER | 0.322 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.325 | SR-ARE | 0.707 |
| SR-ATAD5 | 0.544 | SR-HSE | 0.476 |
| SR-MMP | 0.191 | SR-p53 | 0.187 |
Similar covalent drugs
No similar covalent drugs found for this compound.