Compound information
- Natural Products
- ZC282472
- 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-PBWFPOADSA-N
- SMILES
- CCOC(=O)C1[C@H]2CN(Cc3ccccc3)C[C@@H]12
- Source
- ZINC000026897538
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 | 2.442 |
| LogS | -2.102 | LogD | 1.836 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.13 | Pgp substrate | 0.006 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.947 | Caco-2 | -4.805 |
| MDCK | -4.429 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.981 | PPB | 68.668 |
| VD | 3.385 | Fu | 0.487 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.105 | CYP1A2 substrate | 0.624 |
| CYP2A6 substrate | 0.867 | CYP2B6 substrate | 0.838 |
| CYP2C19 inhibitor | 0.631 | CYP2C19 substrate | 0.866 |
| CYP2C8 substrate | 0.643 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.737 | CYP2D6 inhibitor | 0.2 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.654 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.708 | CL | 15.364 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.978 | Hepatotoxicity | 0.702 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.267 |
| FDAMDD | 0.647 | Skin Sensitization | 0.14 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.95 |
| Eye Irritation | 0.921 | Respiratory Toxicity | 0.707 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.505 | IGC50 | 3.18 |
| LC50FM | 3.401 | LC50DM | 3.731 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.38 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.004 | NR-Aromatase | 0.029 |
| NR-ER | 0.265 | NR-ER-LBD | 0.451 |
| NR-PPAR-gamma | 0.138 | SR-ARE | 0.09 |
| SR-ATAD5 | 0.42 | SR-HSE | 0.55 |
| SR-MMP | 0.008 | SR-p53 | 0.139 |
Similar covalent drugs
No similar covalent drugs found for this compound.