Compound information
- Natural Products
- ZC80100
- Molecular Formula
- C13H15NO3
- Molecular Weight
- 233.10519334 g/mol
- Structure
-
- IUPAC Name
- methyl (3S)-1-benzyl-4-oxo-pyrrolidine-3-carboxylate
- InChI
- InChI=1S/C13H15NO3/c1-17-13(16)11-8-14(9-12(11)15)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1
- InChI Key
- BHRTVWYTAPOXDC-NSHDSACASA-N
- SMILES
- COC(=O)[C@H]1CN(Cc2ccccc2)CC1=O
- Source
- ZINC000034494143
Warheads
- Carbonyl
-
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 | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 1.103 |
| LogS | -1.552 | LogD | 0.329 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.917 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.932 | Caco-2 | -4.587 |
| MDCK | -4.213 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.148 | PPB | 41.909 |
| VD | 2.76 | Fu | 0.244 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.086 | CYP1A2 substrate | 0.607 |
| CYP2A6 substrate | 0.679 | CYP2B6 substrate | 0.861 |
| CYP2C19 inhibitor | 0.277 | CYP2C19 substrate | 0.939 |
| CYP2C8 substrate | 0.793 | CYP2C9 inhibitor | 0.02 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.924 | CYP2E1 substrate | 0.286 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.933 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.915 | CL | 16.126 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.199 | Hepatotoxicity | 0.794 |
| Mutagenicity | 0.046 | Rat Oral Acute Toxicity | 0.22 |
| FDAMDD | 0.796 | Skin Sensitization | 0.87 |
| Carcinogenicity | 0.16 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.837 | Respiratory Toxicity | 0.754 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.008 | IGC50 | 2.634 |
| LC50FM | 3.146 | LC50DM | 3.008 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.188 | NR-AR-LBD | 0.502 |
| NR-AhR | 0.003 | NR-Aromatase | 0.024 |
| NR-ER | 0.319 | NR-ER-LBD | 0.302 |
| NR-PPAR-gamma | 0.182 | SR-ARE | 0.025 |
| SR-ATAD5 | 0.482 | SR-HSE | 0.061 |
| SR-MMP | 0.007 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.