Compound information
- Natural Products
- ZC645292
- Molecular Formula
- C14H18N2O4
- Molecular Weight
- 278.126657056 g/mol
- Structure
-
- IUPAC Name
- 2-[[(3S)-1-benzyloxycarbonylpyrrolidin-3-yl]amino]acetic acid
- InChI
- InChI=1S/C14H18N2O4/c17-13(18)8-15-12-6-7-16(9-12)14(19)20-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2,(H,17,18)/t12-/m0/s1
- InChI Key
- LMHUCJVMUNMMMV-LBPRGKRZSA-N
- SMILES
- O=C(O)CN[C@H]1CCN(C(=O)OCc2ccccc2)C1
- Source
- ZINC000079391506
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.87 Å2 | LogP | -1.572 |
| LogS | -0.806 | LogD | 0.083 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.004 | Pgp substrate | 0.038 |
| HIA | 0.959 | F20 % | 0.952 |
| F30 % | 0.131 | Caco-2 | -5.229 |
| MDCK | -5.002 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 54.912 |
| VD | 0.803 | Fu | 0.073 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.564 |
| CYP2A6 substrate | 0.551 | CYP2B6 substrate | 0.565 |
| CYP2C19 inhibitor | 0.046 | CYP2C19 substrate | 0.692 |
| CYP2C8 substrate | 0.679 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.894 | CYP2E1 substrate | 0.372 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.836 | CL | 3.907 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.94 |
| Mutagenicity | 0.212 | Rat Oral Acute Toxicity | 0.196 |
| FDAMDD | 0.356 | Skin Sensitization | 0.696 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.576 | Respiratory Toxicity | 0.165 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.165 | IGC50 | 1.994 |
| LC50FM | 2.917 | LC50DM | 0.942 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.488 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.003 | NR-Aromatase | 0.023 |
| NR-ER | 0.291 | NR-ER-LBD | 0.349 |
| NR-PPAR-gamma | 0.215 | SR-ARE | 0.034 |
| SR-ATAD5 | 0.257 | SR-HSE | 0.095 |
| SR-MMP | 0.007 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.