Compound information
- Natural Products
- ZC78419
- Molecular Formula
- C13H15NO3
- Molecular Weight
- 233.10519334 g/mol
- Structure
-
- IUPAC Name
- methyl (3R)-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-/m1/s1
- InChI Key
- BHRTVWYTAPOXDC-LLVKDONJSA-N
- SMILES
- COC(=O)[C@@H]1CN(Cc2ccccc2)CC1=O
- Source
- ZINC000034494142
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 | 1.272 |
| LogS | -1.805 | LogD | 0.24 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.12 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.922 | Caco-2 | -4.611 |
| MDCK | -4.147 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.206 | PPB | 34.328 |
| VD | 2.675 | Fu | 0.339 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.621 |
| CYP2A6 substrate | 0.716 | CYP2B6 substrate | 0.82 |
| CYP2C19 inhibitor | 0.696 | CYP2C19 substrate | 0.829 |
| CYP2C8 substrate | 0.718 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.786 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.813 | CYP2E1 substrate | 0.213 |
| CYP3A4 inhibitor | 0.061 | CYP3A4 substrate | 0.626 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.96 | CL | 11.947 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.418 | Hepatotoxicity | 0.93 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.178 |
| FDAMDD | 0.491 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.143 |
| Eye Irritation | 0.944 | Respiratory Toxicity | 0.628 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.113 | IGC50 | 2.67 |
| LC50FM | 3.123 | LC50DM | 3.159 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.273 | NR-AR-LBD | 0.279 |
| NR-AhR | 0.003 | NR-Aromatase | 0.023 |
| NR-ER | 0.342 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.141 | SR-ARE | 0.032 |
| SR-ATAD5 | 0.312 | SR-HSE | 0.059 |
| SR-MMP | 0.007 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.