Compound information
- Natural Products
- ZC1116708
- Molecular Formula
- C15H9NO3
- Molecular Weight
- 251.058243148 g/mol
- Structure
-
- IUPAC Name
- 1-(4-nitrophenyl)-3-phenyl-prop-2-yn-1-one
- InChI
- InChI=1S/C15H9NO3/c17-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)16(18)19/h1-5,7-10H
- InChI Key
- YBONEMWOTSDHME-UHFFFAOYSA-N
- SMILES
- O=C(C#Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
- Source
- ZINC000000466593
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 | 3.716 |
| LogS | -4.931 | LogD | 3.463 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.083 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.989 |
| F30 % | 0.829 | Caco-2 | -4.74 |
| MDCK | -4.589 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 98.506 |
| VD | 0.423 | Fu | 1.771 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.9 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.703 | CYP2C19 substrate | 0.893 |
| CYP2C8 substrate | 0.671 | CYP2C9 inhibitor | 0.825 |
| CYP2C9 substrate | 0.078 | CYP2D6 inhibitor | 0.25 |
| CYP2D6 substrate | 0.365 | CYP2E1 substrate | 0.934 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.846 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.644 | CL | 7.657 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.932 | Rat Oral Acute Toxicity | 0.346 |
| FDAMDD | 0.731 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.796 | Eye Corrosion | 0.927 |
| Eye Irritation | 0.985 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.302 | IGC50 | 5.476 |
| LC50FM | 5.708 | LC50DM | 5.572 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.536 | NR-AR-LBD | 0.325 |
| NR-AhR | 0.332 | NR-Aromatase | 0.569 |
| NR-ER | 0.831 | NR-ER-LBD | 0.673 |
| NR-PPAR-gamma | 0.554 | SR-ARE | 0.955 |
| SR-ATAD5 | 0.716 | SR-HSE | 0.209 |
| SR-MMP | 0.636 | SR-p53 | 0.669 |
Similar covalent drugs
No similar covalent drugs found for this compound.