Compound information
- Natural Products
- ZC2866570
- Molecular Formula
- C21H20N2O2
- Molecular Weight
- 332.15247788 g/mol
- Structure
-
- IUPAC Name
- benzyl (2S)-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-/m0/s1
- InChI Key
- MUAKCLZBEOEHMW-FQEVSTJZSA-N
- SMILES
- O=C(OCc1ccccc1)N1CCC[C@H]1c1cnc2ccccc2c1
- Source
- ZINC000072219563
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 | 4.189 |
| LogS | -4.567 | LogD | 4.033 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.969 | Pgp substrate | 0.012 |
| HIA | 0.968 | F20 % | 0.977 |
| F30 % | 0.182 | Caco-2 | -4.455 |
| MDCK | -4.922 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 98.3 |
| VD | 3.379 | Fu | 1.632 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.811 |
| CYP2A6 substrate | 0.749 | CYP2B6 substrate | 0.787 |
| CYP2C19 inhibitor | 0.968 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.834 | CYP2C9 inhibitor | 0.96 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.143 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.739 |
| CYP3A4 inhibitor | 0.517 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.216 | CL | 4.468 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.854 | Hepatotoxicity | 0.874 |
| Mutagenicity | 0.107 | Rat Oral Acute Toxicity | 0.506 |
| FDAMDD | 0.916 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.597 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.195 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.703 | IGC50 | 4.327 |
| LC50FM | 2.401 | LC50DM | 4.3 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.485 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.436 | NR-Aromatase | 0.205 |
| NR-ER | 0.535 | NR-ER-LBD | 0.549 |
| NR-PPAR-gamma | 0.499 | SR-ARE | 0.731 |
| SR-ATAD5 | 0.597 | SR-HSE | 0.532 |
| SR-MMP | 0.657 | SR-p53 | 0.484 |
Similar covalent drugs
No similar covalent drugs found for this compound.