Compound information
- Natural Products
- ZC422694
- Molecular Formula
- C17H20N2O4
- Molecular Weight
- 316.14230712 g/mol
- Structure
-
- IUPAC Name
- N'-[(E)-3-(4-allyloxy-3-methoxy-phenyl)prop-2-enoyl]cyclopropanecarbohydrazide
- InChI
- InChI=1S/C17H20N2O4/c1-3-10-23-14-8-4-12(11-15(14)22-2)5-9-16(20)18-19-17(21)13-6-7-13/h3-5,8-9,11,13H,1,6-7,10H2,2H3,(H,18,20)(H,19,21)/b9-5+
- InChI Key
- TXRHHJOVYMDJFF-WEVVVXLNSA-N
- SMILES
- C=CCOc1ccc(/C=C/C(=O)NNC(=O)C2CC2)cc1OC
- Source
- ZINC000015525053
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.66 Å2 | LogP | 1.709 |
| LogS | -3.554 | LogD | 2.976 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.003 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.59 | Caco-2 | -4.605 |
| MDCK | -4.69 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.863 | PPB | 43.069 |
| VD | 0.862 | Fu | 0.934 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.493 |
| CYP2A6 substrate | 0.446 | CYP2B6 substrate | 0.581 |
| CYP2C19 inhibitor | 0.05 | CYP2C19 substrate | 0.54 |
| CYP2C8 substrate | 0.558 | CYP2C9 inhibitor | 0.026 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.825 | CYP2E1 substrate | 0.519 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.662 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.703 | CL | 11.074 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.066 | Hepatotoxicity | 0.806 |
| Mutagenicity | 0.123 | Rat Oral Acute Toxicity | 0.226 |
| FDAMDD | 0.421 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.255 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.034 | Respiratory Toxicity | 0.204 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.069 | IGC50 | 2.866 |
| LC50FM | 4.628 | LC50DM | 5.632 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.21 | NR-AR-LBD | 0.293 |
| NR-AhR | 0.732 | NR-Aromatase | 0.044 |
| NR-ER | 0.767 | NR-ER-LBD | 0.371 |
| NR-PPAR-gamma | 0.522 | SR-ARE | 0.236 |
| SR-ATAD5 | 0.807 | SR-HSE | 0.159 |
| SR-MMP | 0.323 | SR-p53 | 0.634 |
Similar covalent drugs
No similar covalent drugs found for this compound.