Compound information
- Natural Products
- ZC1116700
- Molecular Formula
- C15H9NO3
- Molecular Weight
- 251.058243148 g/mol
- Structure
-
- IUPAC Name
- 3-(4-nitrophenyl)-1-phenyl-prop-2-yn-1-one
- InChI
- InChI=1S/C15H9NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-7,9-10H
- InChI Key
- QXLGFYFNZFZJOE-UHFFFAOYSA-N
- SMILES
- O=C(C#Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
- Source
- ZINC000000275256
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 60.21 Å2 | LogP | 3.692 |
| LogS | -4.844 | LogD | 3.468 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.089 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.834 | Caco-2 | -4.651 |
| MDCK | -4.646 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 98.638 |
| VD | 0.432 | Fu | 1.75 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.896 | CYP2B6 substrate | 0.725 |
| CYP2C19 inhibitor | 0.697 | CYP2C19 substrate | 0.891 |
| CYP2C8 substrate | 0.671 | CYP2C9 inhibitor | 0.857 |
| CYP2C9 substrate | 0.091 | CYP2D6 inhibitor | 0.185 |
| CYP2D6 substrate | 0.37 | CYP2E1 substrate | 0.934 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.839 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.675 | CL | 7.887 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.725 | Rat Oral Acute Toxicity | 0.316 |
| FDAMDD | 0.718 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.799 | Eye Corrosion | 0.908 |
| Eye Irritation | 0.985 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.209 | IGC50 | 5.433 |
| LC50FM | 5.808 | LC50DM | 5.675 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.478 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.124 | NR-Aromatase | 0.625 |
| NR-ER | 0.784 | NR-ER-LBD | 0.619 |
| NR-PPAR-gamma | 0.486 | SR-ARE | 0.953 |
| SR-ATAD5 | 0.69 | SR-HSE | 0.194 |
| SR-MMP | 0.653 | SR-p53 | 0.614 |
Similar covalent drugs
No similar covalent drugs found for this compound.