Compound information
- Natural Products
- ZC726289
- Molecular Formula
- C10H9NO3
- Molecular Weight
- 191.058243148 g/mol
- Structure
-
- IUPAC Name
- (E)-2-methyl-3-(3-nitrophenyl)prop-2-enal
- InChI
- InChI=1S/C10H9NO3/c1-8(7-12)5-9-3-2-4-10(6-9)11(13)14/h2-7H,1H3/b8-5+
- InChI Key
- PDCBGZBUKZHURR-VMPITWQZSA-N
- SMILES
- C/C(C=O)=C\c1cccc([N+](=O)[O-])c1
- Source
- ZINC000038880550
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | 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 | 2.454 |
| LogS | -3.097 | LogD | 2.157 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.979 | Caco-2 | -4.589 |
| MDCK | -4.634 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.12 | PPB | 76.316 |
| VD | 0.484 | Fu | 0.984 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.798 |
| CYP2A6 substrate | 0.9 | CYP2B6 substrate | 0.762 |
| CYP2C19 inhibitor | 0.774 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.716 | CYP2C9 inhibitor | 0.694 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.32 |
| CYP2D6 substrate | 0.787 | CYP2E1 substrate | 0.942 |
| CYP3A4 inhibitor | 0.204 | CYP3A4 substrate | 0.366 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.506 | CL | 7.787 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.97 | Rat Oral Acute Toxicity | 0.081 |
| FDAMDD | 0.343 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.529 | Eye Corrosion | 0.97 |
| Eye Irritation | 0.985 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.453 | IGC50 | 3.882 |
| LC50FM | 4.783 | LC50DM | 4.695 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.096 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.006 | NR-Aromatase | 0.046 |
| NR-ER | 0.461 | NR-ER-LBD | 0.487 |
| NR-PPAR-gamma | 0.415 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.605 | SR-HSE | 0.301 |
| SR-MMP | 0.031 | SR-p53 | 0.369 |
Similar covalent drugs
No similar covalent drugs found for this compound.