Compound information
- Natural Products
- ZC390184
- Molecular Formula
- C15H19NO2
- Molecular Weight
- 245.141578848 g/mol
- Structure
-
- IUPAC Name
- ethyl (1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
- InChI
- InChI=1S/C15H19NO2/c1-2-18-15(17)14-12-9-16(10-13(12)14)8-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12-,13+,14+
- InChI Key
- YUKFHBYDDJRSIY-WDNDVIMCSA-N
- SMILES
- CCOC(=O)[C@@H]1[C@H]2CN(Cc3ccccc3)C[C@H]21
- Source
- ZINC000103525779
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | 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 | 2.614 |
| LogS | -2.225 | LogD | 2.067 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.134 | Pgp substrate | 0.008 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.923 | Caco-2 | -4.776 |
| MDCK | -4.445 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 58.011 |
| VD | 3.279 | Fu | 0.513 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.087 | CYP1A2 substrate | 0.637 |
| CYP2A6 substrate | 0.87 | CYP2B6 substrate | 0.832 |
| CYP2C19 inhibitor | 0.58 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.631 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.218 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.682 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.795 | CL | 15.719 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.985 | Hepatotoxicity | 0.781 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.086 |
| FDAMDD | 0.457 | Skin Sensitization | 0.274 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.974 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.777 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.591 | IGC50 | 3.201 |
| LC50FM | 3.312 | LC50DM | 3.69 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.367 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.005 | NR-Aromatase | 0.026 |
| NR-ER | 0.289 | NR-ER-LBD | 0.383 |
| NR-PPAR-gamma | 0.143 | SR-ARE | 0.066 |
| SR-ATAD5 | 0.367 | SR-HSE | 0.54 |
| SR-MMP | 0.011 | SR-p53 | 0.182 |
Similar covalent drugs
No similar covalent drugs found for this compound.