Compound information
- Natural Products
- ZC2443901
- Molecular Formula
- C22H24O3
- Molecular Weight
- 336.172544628 g/mol
- Structure
-
- IUPAC Name
- ethyl (1S,4S,6R)-1-methyl-2-oxo-4,6-diphenyl-cyclohexanecarboxylate
- InChI
- InChI=1S/C22H24O3/c1-3-25-21(24)22(2)19(17-12-8-5-9-13-17)14-18(15-20(22)23)16-10-6-4-7-11-16/h4-13,18-19H,3,14-15H2,1-2H3/t18-,19+,22-/m0/s1
- InChI Key
- DFOTVZLOJCXIMY-JQVVWYNYSA-N
- SMILES
- CCOC(=O)[C@]1(C)C(=O)C[C@@H](c2ccccc2)C[C@@H]1c1ccccc1
- Source
- ZINC000005707125
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 4.935 |
| LogS | -5.519 | LogD | 3.854 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.651 | Pgp substrate | 0.013 |
| HIA | 0.971 | F20 % | 0.941 |
| F30 % | 0.78 | Caco-2 | -4.795 |
| MDCK | -4.55 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.717 | PPB | 38.842 |
| VD | 2.338 | Fu | 0.975 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.104 | CYP1A2 substrate | 0.402 |
| CYP2A6 substrate | 0.655 | CYP2B6 substrate | 0.759 |
| CYP2C19 inhibitor | 0.882 | CYP2C19 substrate | 0.982 |
| CYP2C8 substrate | 0.849 | CYP2C9 inhibitor | 0.813 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.063 |
| CYP2D6 substrate | 0.774 | CYP2E1 substrate | 0.261 |
| CYP3A4 inhibitor | 0.336 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.23 | CL | 10.58 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.756 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.647 |
| FDAMDD | 0.979 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.191 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.769 | Respiratory Toxicity | 0.785 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.689 | IGC50 | 3.748 |
| LC50FM | 6.504 | LC50DM | 4.155 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.39 | NR-AR-LBD | 0.483 |
| NR-AhR | 0.017 | NR-Aromatase | 0.781 |
| NR-ER | 0.572 | NR-ER-LBD | 0.482 |
| NR-PPAR-gamma | 0.562 | SR-ARE | 0.04 |
| SR-ATAD5 | 0.605 | SR-HSE | 0.1 |
| SR-MMP | 0.603 | SR-p53 | 0.057 |
Similar covalent drugs
No similar covalent drugs found for this compound.