Compound information
- Natural Products
- ZC284346
- Molecular Formula
- C15H19NO2
- Molecular Weight
- 245.141578848 g/mol
- Structure
-
- IUPAC Name
- ethyl (1S,5S)-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-/m0/s1
- InChI Key
- YUKFHBYDDJRSIY-STQMWFEESA-N
- SMILES
- CCOC(=O)C1[C@H]2CN(Cc3ccccc3)C[C@H]12
- Source
- ZINC000100217961
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 | 2.951 |
| LogS | -2.19 | LogD | 2.04 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.017 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.956 | Caco-2 | -4.682 |
| MDCK | -4.412 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 72.855 |
| VD | 3.729 | Fu | 0.57 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.154 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.867 | CYP2B6 substrate | 0.85 |
| CYP2C19 inhibitor | 0.58 | CYP2C19 substrate | 0.984 |
| CYP2C8 substrate | 0.751 | CYP2C9 inhibitor | 0.083 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.452 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.456 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.757 | CL | 15.42 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.969 | Hepatotoxicity | 0.593 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.205 |
| FDAMDD | 0.631 | Skin Sensitization | 0.071 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.938 |
| Eye Irritation | 0.928 | Respiratory Toxicity | 0.828 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.16 | IGC50 | 2.809 |
| LC50FM | 3.309 | LC50DM | 3.002 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.331 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.004 | NR-Aromatase | 0.026 |
| NR-ER | 0.284 | NR-ER-LBD | 0.672 |
| NR-PPAR-gamma | 0.146 | SR-ARE | 0.067 |
| SR-ATAD5 | 0.367 | SR-HSE | 0.329 |
| SR-MMP | 0.005 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.