Compound information
- Natural Products
- ZC1531982
- Molecular Formula
- C23H25N3O3
- Molecular Weight
- 391.18959166 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-[(1R,2R)-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+/m0/s1
- InChI Key
- WXFBXUQWINNVBR-LEWJYISDSA-N
- SMILES
- CC(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
- Source
- ZINC000038728775
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 | 1.665 |
| LogS | -3.214 | LogD | 1.662 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.179 | Pgp substrate | 0.955 |
| HIA | 0.959 | F20 % | 0.984 |
| F30 % | 0.758 | Caco-2 | -5.545 |
| MDCK | -5.156 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 86.773 |
| VD | 1.212 | Fu | 1.049 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.529 |
| CYP2A6 substrate | 0.726 | CYP2B6 substrate | 0.592 |
| CYP2C19 inhibitor | 0.091 | CYP2C19 substrate | 0.594 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.103 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.764 | CYP2E1 substrate | 0.62 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.463 | CL | 0.648 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.264 |
| Mutagenicity | 0.064 | Rat Oral Acute Toxicity | 0.429 |
| FDAMDD | 0.399 | Skin Sensitization | 0.017 |
| Carcinogenicity | 0.094 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.198 | Respiratory Toxicity | 0.017 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.027 | IGC50 | 2.669 |
| LC50FM | -14.846 | LC50DM | -5.653 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.476 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.574 | NR-Aromatase | 0.027 |
| NR-ER | 0.501 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.193 | SR-ARE | 0.561 |
| SR-ATAD5 | 0.604 | SR-HSE | 0.134 |
| SR-MMP | 0.023 | SR-p53 | 0.387 |
Similar covalent drugs
No similar covalent drugs found for this compound.