Compound information
- Natural Products
- ZC169631
- Molecular Formula
- C9H7NO3
- Molecular Weight
- 177.042593084 g/mol
- Structure
-
- IUPAC Name
- (Z)-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-RQOWECAXSA-N
- SMILES
- O=C/C=C\c1cccc([N+](=O)[O-])c1
- Source
- ZINC000017418979
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 | 1.654 |
| LogS | -2.608 | LogD | 1.583 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.989 |
| F30 % | 0.944 | Caco-2 | -4.576 |
| MDCK | -4.559 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.771 | PPB | 70.081 |
| VD | 0.56 | Fu | 0.149 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.813 |
| CYP2A6 substrate | 0.898 | CYP2B6 substrate | 0.745 |
| CYP2C19 inhibitor | 0.435 | CYP2C19 substrate | 0.799 |
| CYP2C8 substrate | 0.674 | CYP2C9 inhibitor | 0.471 |
| CYP2C9 substrate | 0.028 | CYP2D6 inhibitor | 0.311 |
| CYP2D6 substrate | 0.618 | CYP2E1 substrate | 0.555 |
| CYP3A4 inhibitor | 0.143 | CYP3A4 substrate | 0.136 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.853 | CL | 8.326 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.988 | Rat Oral Acute Toxicity | 0.456 |
| FDAMDD | 0.526 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.904 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.823 | IGC50 | 4.195 |
| LC50FM | 4.634 | LC50DM | 5.486 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.132 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.02 | NR-Aromatase | 0.022 |
| NR-ER | 0.153 | NR-ER-LBD | 0.31 |
| NR-PPAR-gamma | 0.251 | SR-ARE | 0.84 |
| SR-ATAD5 | 0.319 | SR-HSE | 0.008 |
| SR-MMP | 0.008 | SR-p53 | 0.137 |
Similar covalent drugs
No similar covalent drugs found for this compound.