Compound information
- Natural Products
- ZC83259
- Molecular Formula
- C12H13NO3
- Molecular Weight
- 219.089543276 g/mol
- Structure
-
- IUPAC Name
- (3S)-1-benzyl-4-oxo-pyrrolidine-3-carboxylic acid
- InChI
- InChI=1S/C12H13NO3/c14-11-8-13(7-10(11)12(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/t10-/m0/s1
- InChI Key
- WAQWKBNCMREKAE-JTQLQIEISA-N
- SMILES
- O=C(O)[C@H]1CN(Cc2ccccc2)CC1=O
- Source
- ZINC000103622183
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.61 Å2 | LogP | 0.555 |
| LogS | -1.184 | LogD | -1.05 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.268 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.943 | Caco-2 | -5.393 |
| MDCK | -4.732 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.079 | PPB | 51.591 |
| VD | 1.385 | Fu | 0.227 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.535 |
| CYP2A6 substrate | 0.718 | CYP2B6 substrate | 0.832 |
| CYP2C19 inhibitor | 0.052 | CYP2C19 substrate | 0.889 |
| CYP2C8 substrate | 0.745 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.815 | CYP2E1 substrate | 0.197 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.742 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.913 | CL | 13.991 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.705 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.266 |
| FDAMDD | 0.353 | Skin Sensitization | 0.949 |
| Carcinogenicity | 0.14 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.917 | Respiratory Toxicity | 0.683 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.029 | IGC50 | 2.219 |
| LC50FM | 2.982 | LC50DM | 3.945 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.45 | NR-AR-LBD | 0.504 |
| NR-AhR | 0.006 | NR-Aromatase | 0.034 |
| NR-ER | 0.388 | NR-ER-LBD | 0.258 |
| NR-PPAR-gamma | 0.524 | SR-ARE | 0.032 |
| SR-ATAD5 | 0.259 | SR-HSE | 0.049 |
| SR-MMP | 0.011 | SR-p53 | 0.028 |
Similar covalent drugs
No similar covalent drugs found for this compound.