Compound information
- Natural Products
- ZC796367
- Molecular Formula
- C15H22N2O2
- Molecular Weight
- 262.168127944 g/mol
- Structure
-
- IUPAC Name
- benzyl (3S)-3-(isopropylamino)pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C15H22N2O2/c1-12(2)16-14-8-9-17(10-14)15(18)19-11-13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3/t14-/m0/s1
- InChI Key
- QJXGPAHGAGNFQY-AWEZNQCLSA-N
- SMILES
- CC(C)N[C@H]1CCN(C(=O)OCc2ccccc2)C1
- Source
- ZINC000079437212
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | 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 | 2.799 |
| LogS | -2.533 | LogD | 2.611 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.98 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.769 | Caco-2 | -4.556 |
| MDCK | -4.828 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.59 | PPB | 53.767 |
| VD | 2.191 | Fu | 0.115 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.635 | CYP1A2 substrate | 0.715 |
| CYP2A6 substrate | 0.637 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.411 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.766 | CYP2C9 inhibitor | 0.126 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.125 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.291 |
| CYP3A4 inhibitor | 0.098 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.305 | CL | 6.438 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.303 | Hepatotoxicity | 0.717 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.6 |
| FDAMDD | 0.56 | Skin Sensitization | 0.837 |
| Carcinogenicity | 0.391 | Eye Corrosion | 0.07 |
| Eye Irritation | 0.06 | Respiratory Toxicity | 0.812 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.185 | IGC50 | 2.718 |
| LC50FM | 2.958 | LC50DM | 0.011 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.329 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.007 | NR-Aromatase | 0.025 |
| NR-ER | 0.275 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.15 | SR-ARE | 0.024 |
| SR-ATAD5 | 0.322 | SR-HSE | 0.116 |
| SR-MMP | 0.007 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.