Compound information
- Natural Products
- ZC2033966
- Molecular Formula
- C16H13NO
- Molecular Weight
- 235.099714036 g/mol
- Structure
-
- IUPAC Name
- 4-oxo-4-(4-phenylphenyl)butanenitrile
- InChI
- InChI=1S/C16H13NO/c17-12-4-7-16(18)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7H2
- InChI Key
- NKEZJFRHKJVVKY-UHFFFAOYSA-N
- SMILES
- N#CCCC(=O)c1ccc(-c2ccccc2)cc1
- Source
- ZINC000036275868
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 3.028 |
| LogS | -3.936 | LogD | 3.211 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.083 | Pgp substrate | 0.999 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.968 | Caco-2 | -4.31 |
| MDCK | -4.433 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.414 | PPB | 80.914 |
| VD | 0.751 | Fu | 1.147 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.606 |
| CYP2A6 substrate | 0.521 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.52 | CYP2C19 substrate | 0.769 |
| CYP2C8 substrate | 0.686 | CYP2C9 inhibitor | 0.799 |
| CYP2C9 substrate | 0.19 | CYP2D6 inhibitor | 0.04 |
| CYP2D6 substrate | 0.564 | CYP2E1 substrate | 0.457 |
| CYP3A4 inhibitor | 0.034 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.712 | CL | 7.562 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.579 | Rat Oral Acute Toxicity | 0.184 |
| FDAMDD | 0.574 | Skin Sensitization | 0.505 |
| Carcinogenicity | 0.128 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.71 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.423 | IGC50 | 4.27 |
| LC50FM | 4.55 | LC50DM | 3.883 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.484 | NR-AR-LBD | 0.348 |
| NR-AhR | 0.774 | NR-Aromatase | 0.03 |
| NR-ER | 0.863 | NR-ER-LBD | 0.742 |
| NR-PPAR-gamma | 0.741 | SR-ARE | 0.311 |
| SR-ATAD5 | 0.797 | SR-HSE | 0.307 |
| SR-MMP | 0.053 | SR-p53 | 0.601 |
Similar covalent drugs
No similar covalent drugs found for this compound.