Compound information
- Natural Products
- ZC74205
- Molecular Formula
- C12H13N3O3
- Molecular Weight
- 247.095691276 g/mol
- Structure
-
- IUPAC Name
- (E)-3-[4-(cyanomethoxy)-3-methoxy-phenyl]prop-2-enehydrazide
- InChI
- InChI=1S/C12H13N3O3/c1-17-11-8-9(3-5-12(16)15-14)2-4-10(11)18-7-6-13/h2-5,8H,7,14H2,1H3,(H,15,16)/b5-3+
- InChI Key
- BGYYXBNYGIQXIQ-HWKANZROSA-N
- SMILES
- COc1cc(/C=C/C(=O)NN)ccc1OCC#N
- Source
- ZINC000226361032
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 97.37 Å2 | LogP | 0.012 |
| LogS | -2.538 | LogD | 0.839 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.053 | Pgp substrate | 0.942 |
| HIA | 0.954 | F20 % | 0.465 |
| F30 % | 0.185 | Caco-2 | -4.7 |
| MDCK | -4.682 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.981 | PPB | 47.643 |
| VD | 0.636 | Fu | 0.592 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.707 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.051 | CYP2C19 substrate | 0.705 |
| CYP2C8 substrate | 0.759 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.054 |
| CYP2D6 substrate | 0.948 | CYP2E1 substrate | 0.707 |
| CYP3A4 inhibitor | 0.602 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.794 | CL | 7.918 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.057 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.115 | Rat Oral Acute Toxicity | 0.94 |
| FDAMDD | 0.471 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.429 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.965 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.23 | IGC50 | 2.004 |
| LC50FM | 4.039 | LC50DM | 4.964 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.231 | NR-AR-LBD | 0.671 |
| NR-AhR | 0.965 | NR-Aromatase | 0.058 |
| NR-ER | 0.468 | NR-ER-LBD | 0.398 |
| NR-PPAR-gamma | 0.418 | SR-ARE | 0.466 |
| SR-ATAD5 | 0.818 | SR-HSE | 0.289 |
| SR-MMP | 0.041 | SR-p53 | 0.462 |
Similar covalent drugs
No similar covalent drugs found for this compound.