Compound information
- Natural Products
- ZC1876705
- Molecular Formula
- C24H26N2O2
- Molecular Weight
- 374.199428072 g/mol
- Structure
-
- IUPAC Name
- [4-[(1R,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
- InChI
- InChI=1S/C24H26N2O2/c27-23(21-15-19(21)17-7-3-1-4-8-17)25-11-13-26(14-12-25)24(28)22-16-20(22)18-9-5-2-6-10-18/h1-10,19-22H,11-16H2/t19-,20-,21-,22+/m1/s1
- InChI Key
- LUZQLGNJPCENDS-YSFYHYPLSA-N
- SMILES
- O=C([C@H]1C[C@@H]1c1ccccc1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1
- Source
- ZINC000006340685
Warheads
- Cyclopropane
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 5 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.62 Å2 | LogP | 3.664 |
| LogS | -2.986 | LogD | 3.168 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.32 | Pgp substrate | 0.909 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.906 | Caco-2 | -4.73 |
| MDCK | -4.591 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.886 | PPB | 86.045 |
| VD | 2.699 | Fu | 1.161 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.018 | CYP1A2 substrate | 0.532 |
| CYP2A6 substrate | 0.753 | CYP2B6 substrate | 0.787 |
| CYP2C19 inhibitor | 0.232 | CYP2C19 substrate | 0.989 |
| CYP2C8 substrate | 0.745 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.066 |
| CYP2D6 substrate | 0.94 | CYP2E1 substrate | 0.355 |
| CYP3A4 inhibitor | 0.065 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.5 | CL | 5.915 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.944 | Hepatotoxicity | 0.743 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.956 |
| FDAMDD | 0.961 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.08 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.241 | Respiratory Toxicity | 0.672 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.747 | IGC50 | 3.121 |
| LC50FM | -0.953 | LC50DM | -0.392 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.515 | NR-AR-LBD | 0.293 |
| NR-AhR | 0.136 | NR-Aromatase | 0.059 |
| NR-ER | 0.577 | NR-ER-LBD | 0.834 |
| NR-PPAR-gamma | 0.192 | SR-ARE | 0.253 |
| SR-ATAD5 | 0.491 | SR-HSE | 0.509 |
| SR-MMP | 0.011 | SR-p53 | 0.061 |
Similar covalent drugs
No similar covalent drugs found for this compound.