Compound information
- Natural Products
- ZC1627297
- Molecular Formula
- C15H11NO
- Molecular Weight
- 221.084063972 g/mol
- Structure
-
- IUPAC Name
- 3-oxo-3-(4-phenylphenyl)propanenitrile
- InChI
- InChI=1S/C15H11NO/c16-11-10-15(17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10H2
- InChI Key
- BZAJCNCPXHAXBZ-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)c1ccc(-c2ccccc2)cc1
- Source
- ZINC000002579806
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 2.988 |
| LogS | -4.551 | LogD | 3.097 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.988 |
| HIA | 0.962 | F20 % | 0.967 |
| F30 % | 0.966 | Caco-2 | -4.332 |
| MDCK | -4.618 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.486 | PPB | 75.629 |
| VD | 0.629 | Fu | 0.976 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.709 |
| CYP2A6 substrate | 0.694 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.674 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.749 | CYP2C9 inhibitor | 0.774 |
| CYP2C9 substrate | 0.441 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.505 | CYP2E1 substrate | 0.333 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.867 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.631 | CL | 8.869 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.235 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.214 | Rat Oral Acute Toxicity | 0.489 |
| FDAMDD | 0.513 | Skin Sensitization | 0.872 |
| Carcinogenicity | 0.267 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.408 | IGC50 | 4.207 |
| LC50FM | 5.29 | LC50DM | 5.482 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.481 | NR-AR-LBD | 0.512 |
| NR-AhR | 0.795 | NR-Aromatase | 0.031 |
| NR-ER | 0.834 | NR-ER-LBD | 0.735 |
| NR-PPAR-gamma | 0.759 | SR-ARE | 0.263 |
| SR-ATAD5 | 0.792 | SR-HSE | 0.226 |
| SR-MMP | 0.094 | SR-p53 | 0.535 |
Similar covalent drugs
No similar covalent drugs found for this compound.