Compound information
- Natural Products
- ZC275308
- Molecular Formula
- C13H18N2O2
- Molecular Weight
- 234.136827816 g/mol
- Structure
-
- IUPAC Name
- benzyl (3S)-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-/m0/s1
- InChI Key
- XGJOYHWLQXYOPI-LBPRGKRZSA-N
- SMILES
- CN[C@H]1CCN(C(=O)OCc2ccccc2)C1
- Source
- ZINC000067172942
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 | 1.75 |
| LogS | -1.461 | LogD | 1.774 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.534 | Pgp substrate | 0.248 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.367 | Caco-2 | -4.592 |
| MDCK | -4.777 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.342 | PPB | 23.799 |
| VD | 1.515 | Fu | 0.081 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.787 | CYP1A2 substrate | 0.737 |
| CYP2A6 substrate | 0.764 | CYP2B6 substrate | 0.773 |
| CYP2C19 inhibitor | 0.159 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.73 | CYP2C9 inhibitor | 0.025 |
| CYP2C9 substrate | 0.835 | CYP2D6 inhibitor | 0.091 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.404 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.419 | CL | 6.552 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.076 | Hepatotoxicity | 0.923 |
| Mutagenicity | 0.111 | Rat Oral Acute Toxicity | 0.53 |
| FDAMDD | 0.599 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.445 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.164 | Respiratory Toxicity | 0.767 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.219 | IGC50 | 2.762 |
| LC50FM | 2.865 | LC50DM | -0.045 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.342 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.006 | NR-Aromatase | 0.022 |
| NR-ER | 0.278 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.158 | SR-ARE | 0.045 |
| SR-ATAD5 | 0.344 | SR-HSE | 0.109 |
| SR-MMP | 0.006 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.