Compound information
- Natural Products
- ZC279943
- Molecular Formula
- C13H18N2O2
- Molecular Weight
- 234.136827816 g/mol
- Structure
-
- IUPAC Name
- benzyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C13H18N2O2/c1-14-12-7-8-15(9-12)13(16)17-10-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3/t12-/m1/s1
- InChI Key
- XGJOYHWLQXYOPI-GFCCVEGCSA-N
- SMILES
- CN[C@@H]1CCN(C(=O)OCc2ccccc2)C1
- Source
- ZINC000064034451
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 1.798 |
| LogS | -1.401 | LogD | 1.665 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.097 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.46 | Caco-2 | -4.532 |
| MDCK | -4.814 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.535 | PPB | 18.796 |
| VD | 1.819 | Fu | 0.188 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.747 | CYP1A2 substrate | 0.743 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.714 |
| CYP2C19 inhibitor | 0.178 | CYP2C19 substrate | 0.718 |
| CYP2C8 substrate | 0.662 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 0.461 | CYP2D6 inhibitor | 0.21 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.556 |
| CYP3A4 inhibitor | 0.062 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.379 | CL | 5.757 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.059 | Hepatotoxicity | 0.902 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.565 |
| FDAMDD | 0.632 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.273 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.126 | Respiratory Toxicity | 0.745 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.166 | IGC50 | 2.731 |
| LC50FM | 2.989 | LC50DM | 1.083 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.396 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.007 | NR-Aromatase | 0.021 |
| NR-ER | 0.323 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.151 | SR-ARE | 0.025 |
| SR-ATAD5 | 0.314 | SR-HSE | 0.11 |
| SR-MMP | 0.006 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.