Compound information
- Natural Products
- ZC1871569
- Molecular Formula
- C24H26N2O2
- Molecular Weight
- 374.199428072 g/mol
- Structure
-
- IUPAC Name
- [4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]-[(1R,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-CIAFKFPVSA-N
- SMILES
- O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
- Source
- ZINC000006340443
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 | 3.554 |
| LogS | -3.279 | LogD | 3.288 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.501 | Pgp substrate | 0.659 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.931 | Caco-2 | -5.07 |
| MDCK | -4.581 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.735 | PPB | 80.814 |
| VD | 2.206 | Fu | 1.351 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.022 | CYP1A2 substrate | 0.435 |
| CYP2A6 substrate | 0.658 | CYP2B6 substrate | 0.577 |
| CYP2C19 inhibitor | 0.254 | CYP2C19 substrate | 0.768 |
| CYP2C8 substrate | 0.588 | CYP2C9 inhibitor | 0.257 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.165 |
| CYP2D6 substrate | 0.636 | CYP2E1 substrate | 0.65 |
| CYP3A4 inhibitor | 0.168 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.619 | CL | 4.824 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.988 | Hepatotoxicity | 0.602 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.929 |
| FDAMDD | 0.949 | Skin Sensitization | 0.016 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.373 | Respiratory Toxicity | 0.372 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.715 | IGC50 | 3.181 |
| LC50FM | -6.041 | LC50DM | -0.982 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.445 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.139 | NR-Aromatase | 0.057 |
| NR-ER | 0.362 | NR-ER-LBD | 0.433 |
| NR-PPAR-gamma | 0.177 | SR-ARE | 0.606 |
| SR-ATAD5 | 0.41 | SR-HSE | 0.493 |
| SR-MMP | 0.022 | SR-p53 | 0.313 |
Similar covalent drugs
No similar covalent drugs found for this compound.