Compound information
- Natural Products
- ZC1808031
- Molecular Formula
- C23H26N2O4
- Molecular Weight
- 394.189257312 g/mol
- Structure
-
- IUPAC Name
- [4-(4-methoxyphenyl)piperazin-1-yl]-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl-methanone
- InChI
- InChI=1S/C23H26N2O4/c1-27-19-5-3-18(4-6-19)24-10-12-25(13-11-24)22(26)17-2-7-20-21(14-17)29-16-23(8-9-23)15-28-20/h2-7,14H,8-13,15-16H2,1H3
- InChI Key
- RCULHDYXGKQQKL-UHFFFAOYSA-N
- SMILES
- COc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCC3(CC3)CO4)CC2)cc1
- Source
- ZINC000225367204
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 5 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 51.24 Å2 | LogP | 3.146 |
| LogS | -5.134 | LogD | 3.152 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.87 | Pgp substrate | 0.006 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.937 | Caco-2 | -4.686 |
| MDCK | -5.001 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 93.717 |
| VD | 1.672 | Fu | 1.245 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.735 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.526 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.272 | CYP2C19 substrate | 0.759 |
| CYP2C8 substrate | 0.769 | CYP2C9 inhibitor | 0.782 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.13 |
| CYP3A4 inhibitor | 0.892 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.421 | CL | 2.858 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.678 | Hepatotoxicity | 0.252 |
| Mutagenicity | 0.038 | Rat Oral Acute Toxicity | 0.527 |
| FDAMDD | 0.257 | Skin Sensitization | 0.144 |
| Carcinogenicity | 0.316 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.168 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.042 | IGC50 | 4.525 |
| LC50FM | -8.731 | LC50DM | -6.149 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.808 | NR-AR-LBD | 0.332 |
| NR-AhR | 0.534 | NR-Aromatase | 0.083 |
| NR-ER | 0.803 | NR-ER-LBD | 0.586 |
| NR-PPAR-gamma | 0.17 | SR-ARE | 0.884 |
| SR-ATAD5 | 0.833 | SR-HSE | 0.301 |
| SR-MMP | 0.618 | SR-p53 | 0.554 |
Similar covalent drugs
No similar covalent drugs found for this compound.