Compound information
- Natural Products
- ZC164959
- Molecular Formula
- C9H7NO3
- Molecular Weight
- 177.042593084 g/mol
- Structure
-
- IUPAC Name
- (E)-3-(3-nitrophenyl)prop-2-enal
- InChI
- InChI=1S/C9H7NO3/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1-7H/b4-2+
- InChI Key
- JKTVNBZTQKQRSH-DUXPYHPUSA-N
- SMILES
- O=C/C=C/c1cccc([N+](=O)[O-])c1
- Source
- ZINC000001686106
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 60.21 Å2 | LogP | 1.987 |
| LogS | -2.506 | LogD | 2.055 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.006 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.967 | Caco-2 | -4.683 |
| MDCK | -4.492 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.064 | PPB | 66.727 |
| VD | 0.455 | Fu | 0.895 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.956 | CYP1A2 substrate | 0.815 |
| CYP2A6 substrate | 0.899 | CYP2B6 substrate | 0.729 |
| CYP2C19 inhibitor | 0.158 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.326 |
| CYP2C9 substrate | 0.052 | CYP2D6 inhibitor | 0.477 |
| CYP2D6 substrate | 0.71 | CYP2E1 substrate | 0.508 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.197 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.639 | CL | 7.209 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.963 | Rat Oral Acute Toxicity | 0.644 |
| FDAMDD | 0.482 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.94 | Eye Corrosion | 0.977 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.798 | IGC50 | 3.945 |
| LC50FM | 4.771 | LC50DM | 5.461 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.101 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.006 | NR-Aromatase | 0.05 |
| NR-ER | 0.355 | NR-ER-LBD | 0.46 |
| NR-PPAR-gamma | 0.537 | SR-ARE | 0.557 |
| SR-ATAD5 | 0.543 | SR-HSE | 0.062 |
| SR-MMP | 0.05 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.