Compound information
- Natural Products
- ZC393220
- Molecular Formula
- C14H17NO2
- Molecular Weight
- 231.125928784 g/mol
- Structure
-
- IUPAC Name
- 1-[(3R)-3-benzyloxypyrrolidin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C14H17NO2/c1-2-14(16)15-9-8-13(10-15)17-11-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2/t13-/m1/s1
- InChI Key
- KZUCTVFJVRVMNP-CYBMUJFWSA-N
- SMILES
- C=CC(=O)N1CC[C@@H](OCc2ccccc2)C1
- Source
- ZINC000306972649
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.54 Å2 | LogP | 1.64 |
| LogS | -2.353 | LogD | 1.81 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.678 | Pgp substrate | 0.007 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.824 | Caco-2 | -4.497 |
| MDCK | -4.738 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.908 | PPB | 54.704 |
| VD | 1.858 | Fu | 0.631 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.08 | CYP1A2 substrate | 0.6 |
| CYP2A6 substrate | 0.833 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.396 | CYP2C19 substrate | 0.654 |
| CYP2C8 substrate | 0.61 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 0.965 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.901 | CYP2E1 substrate | 0.817 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.956 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.404 | CL | 6.761 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.415 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.094 | Rat Oral Acute Toxicity | 0.159 |
| FDAMDD | 0.452 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.643 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.043 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.663 | IGC50 | 2.805 |
| LC50FM | 3.447 | LC50DM | 3.468 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.644 |
| NR-AhR | 0.003 | NR-Aromatase | 0.04 |
| NR-ER | 0.279 | NR-ER-LBD | 0.455 |
| NR-PPAR-gamma | 0.43 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.76 | SR-HSE | 0.727 |
| SR-MMP | 0.018 | SR-p53 | 0.705 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.