Compound information
- Natural Products
- ZC814631
- Molecular Formula
- C16H21NO2
- Molecular Weight
- 259.157228912 g/mol
- Structure
-
- IUPAC Name
- ethyl (7R)-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-/m1/s1
- InChI Key
- JEZLFPHQDRWQJL-CQSZACIVSA-N
- SMILES
- CCOC(=O)[C@H]1CN(Cc2ccccc2)CC12CC2
- Source
- ZINC000148843135
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 | 2.993 |
| LogS | -2.934 | LogD | 2.309 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.076 | Pgp substrate | 0.008 |
| HIA | 0.966 | F20 % | 0.825 |
| F30 % | 0.75 | Caco-2 | -4.62 |
| MDCK | -4.437 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 59.161 |
| VD | 2.739 | Fu | 0.799 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.663 |
| CYP2A6 substrate | 0.9 | CYP2B6 substrate | 0.852 |
| CYP2C19 inhibitor | 0.217 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.622 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 0.474 | CYP2D6 inhibitor | 0.775 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.19 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.854 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.528 | CL | 11.502 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.991 | Hepatotoxicity | 0.06 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.44 |
| FDAMDD | 0.404 | Skin Sensitization | 0.559 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.851 | Respiratory Toxicity | 0.958 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.822 | IGC50 | 3.088 |
| LC50FM | 3.577 | LC50DM | 4.153 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.443 | NR-AR-LBD | 0.178 |
| NR-AhR | 0.01 | NR-Aromatase | 0.025 |
| NR-ER | 0.322 | NR-ER-LBD | 0.38 |
| NR-PPAR-gamma | 0.127 | SR-ARE | 0.308 |
| SR-ATAD5 | 0.319 | SR-HSE | 0.18 |
| SR-MMP | 0.01 | SR-p53 | 0.052 |
Similar covalent drugs
No similar covalent drugs found for this compound.