Compound information
- Natural Products
- ZC792384
- Molecular Formula
- C16H21NO2
- Molecular Weight
- 259.157228912 g/mol
- Structure
-
- IUPAC Name
- ethyl (7S)-5-benzyl-5-azaspiro[2.4]heptane-7-carboxylate
- InChI
- InChI=1S/C16H21NO2/c1-2-19-15(18)14-11-17(12-16(14)8-9-16)10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
- InChI Key
- JEZLFPHQDRWQJL-AWEZNQCLSA-N
- SMILES
- CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC12CC2
- Source
- ZINC000148842911
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.54 Å2 | LogP | 2.954 |
| LogS | -3.151 | LogD | 2.246 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.124 | Pgp substrate | 0.003 |
| HIA | 0.968 | F20 % | 0.868 |
| F30 % | 0.615 | Caco-2 | -4.617 |
| MDCK | -4.45 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 58.616 |
| VD | 2.945 | Fu | 0.65 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.047 | CYP1A2 substrate | 0.657 |
| CYP2A6 substrate | 0.919 | CYP2B6 substrate | 0.887 |
| CYP2C19 inhibitor | 0.502 | CYP2C19 substrate | 0.926 |
| CYP2C8 substrate | 0.677 | CYP2C9 inhibitor | 0.086 |
| CYP2C9 substrate | 0.973 | CYP2D6 inhibitor | 0.516 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.158 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.972 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.491 | CL | 14.134 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.973 | Hepatotoxicity | 0.075 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.711 |
| FDAMDD | 0.581 | Skin Sensitization | 0.23 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.024 |
| Eye Irritation | 0.855 | Respiratory Toxicity | 0.963 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.051 | IGC50 | 3.071 |
| LC50FM | 3.592 | LC50DM | 2.716 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.338 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.01 | NR-Aromatase | 0.03 |
| NR-ER | 0.296 | NR-ER-LBD | 0.446 |
| NR-PPAR-gamma | 0.149 | SR-ARE | 0.171 |
| SR-ATAD5 | 0.35 | SR-HSE | 0.198 |
| SR-MMP | 0.016 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.