Compound information
- Natural Products
- ZC1875212
- Molecular Formula
- C24H26N2O2
- Molecular Weight
- 374.199428072 g/mol
- Structure
-
- IUPAC Name
- [4-[(1R,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]-[(1S,2R)-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+
- InChI Key
- LUZQLGNJPCENDS-COPRSSIGSA-N
- SMILES
- O=C([C@H]1C[C@H]1c1ccccc1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1
- Source
- ZINC000006340321
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 | 3.57 |
| LogS | -3.248 | LogD | 3.426 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.239 | Pgp substrate | 0.875 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.945 | Caco-2 | -4.75 |
| MDCK | -4.584 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.769 | PPB | 86.706 |
| VD | 2.373 | Fu | 1.237 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.021 | CYP1A2 substrate | 0.457 |
| CYP2A6 substrate | 0.708 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.317 | CYP2C19 substrate | 0.925 |
| CYP2C8 substrate | 0.647 | CYP2C9 inhibitor | 0.281 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.113 |
| CYP2D6 substrate | 0.857 | CYP2E1 substrate | 0.467 |
| CYP3A4 inhibitor | 0.104 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.429 | CL | 5.415 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.989 | Hepatotoxicity | 0.776 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.943 |
| FDAMDD | 0.97 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.348 | Respiratory Toxicity | 0.495 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.806 | IGC50 | 3.176 |
| LC50FM | -3.195 | LC50DM | 0.135 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.472 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.123 | NR-Aromatase | 0.566 |
| NR-ER | 0.398 | NR-ER-LBD | 0.589 |
| NR-PPAR-gamma | 0.175 | SR-ARE | 0.618 |
| SR-ATAD5 | 0.531 | SR-HSE | 0.571 |
| SR-MMP | 0.021 | SR-p53 | 0.299 |
Similar covalent drugs
No similar covalent drugs found for this compound.