Compound information
- Natural Products
- ZC1527430
- Molecular Formula
- C23H25N3O3
- Molecular Weight
- 391.18959166 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-[(1R,2S)-2-phenylcyclopropanecarbonyl]piperazine-1-carbonyl]phenyl]acetamide
- InChI
- InChI=1S/C23H25N3O3/c1-16(27)24-19-9-7-18(8-10-19)22(28)25-11-13-26(14-12-25)23(29)21-15-20(21)17-5-3-2-4-6-17/h2-10,20-21H,11-15H2,1H3,(H,24,27)/t20-,21-/m1/s1
- InChI Key
- WXFBXUQWINNVBR-NHCUHLMSSA-N
- SMILES
- CC(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3C[C@@H]3c3ccccc3)CC2)cc1
- Source
- ZINC000038728769
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 1.852 |
| LogS | -3.511 | LogD | 1.82 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.341 | Pgp substrate | 0.951 |
| HIA | 0.959 | F20 % | 0.98 |
| F30 % | 0.499 | Caco-2 | -5.334 |
| MDCK | -5.156 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 82.229 |
| VD | 1.441 | Fu | 1.061 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.564 |
| CYP2A6 substrate | 0.736 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.112 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.791 | CYP2C9 inhibitor | 0.221 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.915 | CYP2E1 substrate | 0.46 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.454 | CL | 0.517 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.249 |
| Mutagenicity | 0.059 | Rat Oral Acute Toxicity | 0.623 |
| FDAMDD | 0.573 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.095 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.2 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.283 | IGC50 | 2.462 |
| LC50FM | -13.817 | LC50DM | -5.791 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.563 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.575 | NR-Aromatase | 0.023 |
| NR-ER | 0.609 | NR-ER-LBD | 0.499 |
| NR-PPAR-gamma | 0.246 | SR-ARE | 0.482 |
| SR-ATAD5 | 0.66 | SR-HSE | 0.161 |
| SR-MMP | 0.02 | SR-p53 | 0.333 |
Similar covalent drugs
No similar covalent drugs found for this compound.