Compound information
- Natural Products
- ZC1517397
- Molecular Formula
- C21H22N2O5
- Molecular Weight
- 382.152871804 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxo-ethoxy]phenyl]cyclopropanecarboxamide
- InChI
- InChI=1S/C21H22N2O5/c24-20(22-9-8-14-4-7-18-19(10-14)28-13-27-18)12-26-17-3-1-2-16(11-17)23-21(25)15-5-6-15/h1-4,7,10-11,15H,5-6,8-9,12-13H2,(H,22,24)(H,23,25)
- InChI Key
- SPQNZAFFTFQRNR-UHFFFAOYSA-N
- SMILES
- O=C(COc1cccc(NC(=O)C2CC2)c1)NCCc1ccc2c(c1)OCO2
- Source
- ZINC000032817885
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 85.89 Å2 | LogP | 2.429 |
| LogS | -4.662 | LogD | 2.943 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.749 | Pgp substrate | 0.007 |
| HIA | 0.961 | F20 % | 0.966 |
| F30 % | 0.024 | Caco-2 | -4.928 |
| MDCK | -5.301 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.661 | PPB | 85.359 |
| VD | 1.32 | Fu | 1.317 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.772 | CYP1A2 substrate | 0.617 |
| CYP2A6 substrate | 0.468 | CYP2B6 substrate | 0.726 |
| CYP2C19 inhibitor | 0.984 | CYP2C19 substrate | 0.855 |
| CYP2C8 substrate | 0.74 | CYP2C9 inhibitor | 0.691 |
| CYP2C9 substrate | 0.732 | CYP2D6 inhibitor | 0.998 |
| CYP2D6 substrate | 0.807 | CYP2E1 substrate | 0.428 |
| CYP3A4 inhibitor | 0.984 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.783 | CL | 13.896 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.167 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.196 | Rat Oral Acute Toxicity | 0.058 |
| FDAMDD | 0.482 | Skin Sensitization | 0.972 |
| Carcinogenicity | 0.371 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.014 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.4 | IGC50 | 3.156 |
| LC50FM | 0.984 | LC50DM | 5.348 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.554 | NR-AR-LBD | 0.243 |
| NR-AhR | 0.799 | NR-Aromatase | 0.058 |
| NR-ER | 0.713 | NR-ER-LBD | 0.329 |
| NR-PPAR-gamma | 0.302 | SR-ARE | 0.732 |
| SR-ATAD5 | 0.731 | SR-HSE | 0.641 |
| SR-MMP | 0.574 | SR-p53 | 0.62 |
Similar covalent drugs
No similar covalent drugs found for this compound.