Compound information
- Natural Products
- ZC288373
- Molecular Formula
- C15H19NO2
- Molecular Weight
- 245.141578848 g/mol
- Structure
-
- IUPAC Name
- ethyl (1R,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-/m1/s1
- InChI Key
- YUKFHBYDDJRSIY-CHWSQXEVSA-N
- SMILES
- CCOC(=O)C1[C@@H]2CN(Cc3ccccc3)C[C@@H]12
- Source
- ZINC000100217956
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 | 2.673 |
| LogS | -1.79 | LogD | 1.876 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.336 | Pgp substrate | 0.004 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.978 | Caco-2 | -4.614 |
| MDCK | -4.38 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.653 | PPB | 57.947 |
| VD | 2.886 | Fu | 0.574 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.098 | CYP1A2 substrate | 0.606 |
| CYP2A6 substrate | 0.831 | CYP2B6 substrate | 0.784 |
| CYP2C19 inhibitor | 0.698 | CYP2C19 substrate | 0.653 |
| CYP2C8 substrate | 0.58 | CYP2C9 inhibitor | 0.047 |
| CYP2C9 substrate | 0.258 | CYP2D6 inhibitor | 0.168 |
| CYP2D6 substrate | 0.948 | CYP2E1 substrate | 0.605 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.756 | CL | 14.472 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.955 | Hepatotoxicity | 0.753 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.162 |
| FDAMDD | 0.53 | Skin Sensitization | 0.334 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.688 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.717 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.084 | IGC50 | 3.196 |
| LC50FM | 3.38 | LC50DM | 4.539 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.334 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.005 | NR-Aromatase | 0.025 |
| NR-ER | 0.278 | NR-ER-LBD | 0.357 |
| NR-PPAR-gamma | 0.13 | SR-ARE | 0.222 |
| SR-ATAD5 | 0.385 | SR-HSE | 0.548 |
| SR-MMP | 0.01 | SR-p53 | 0.228 |
Similar covalent drugs
No similar covalent drugs found for this compound.