Compound information
- Natural Products
- ZC815228
- Molecular Formula
- C15H22N2O2
- Molecular Weight
- 262.168127944 g/mol
- Structure
-
- IUPAC Name
- benzyl (3R)-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-/m1/s1
- InChI Key
- QJXGPAHGAGNFQY-CQSZACIVSA-N
- SMILES
- CC(C)N[C@@H]1CCN(C(=O)OCc2ccccc2)C1
- Source
- ZINC000079437209
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 | 2.849 |
| LogS | -2.642 | LogD | 2.465 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.959 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.78 | Caco-2 | -4.519 |
| MDCK | -4.819 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.175 | PPB | 36.697 |
| VD | 2.372 | Fu | 0.208 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.453 | CYP1A2 substrate | 0.727 |
| CYP2A6 substrate | 0.693 | CYP2B6 substrate | 0.668 |
| CYP2C19 inhibitor | 0.514 | CYP2C19 substrate | 0.738 |
| CYP2C8 substrate | 0.694 | CYP2C9 inhibitor | 0.263 |
| CYP2C9 substrate | 0.846 | CYP2D6 inhibitor | 0.225 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.51 |
| CYP3A4 inhibitor | 0.249 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.241 | CL | 5.907 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.301 | Hepatotoxicity | 0.669 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.602 |
| FDAMDD | 0.612 | Skin Sensitization | 0.947 |
| Carcinogenicity | 0.244 | Eye Corrosion | 0.046 |
| Eye Irritation | 0.044 | Respiratory Toxicity | 0.796 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.208 | IGC50 | 2.636 |
| LC50FM | 3.065 | LC50DM | 0.684 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.39 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.007 | NR-Aromatase | 0.025 |
| NR-ER | 0.311 | NR-ER-LBD | 0.301 |
| NR-PPAR-gamma | 0.143 | SR-ARE | 0.018 |
| SR-ATAD5 | 0.311 | SR-HSE | 0.122 |
| SR-MMP | 0.008 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.