Compound information
- Natural Products
- ZC165501
- Molecular Formula
- C9H7NO
- Molecular Weight
- 145.052763844 g/mol
- Structure
-
- IUPAC Name
- 3-oxo-3-phenyl-propanenitrile
- InChI
- InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
- InChI Key
- ZJRCIQAMTAINCB-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)c1ccccc1
- Source
- ZINC000000074119
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 1.119 |
| LogS | -2.039 | LogD | 1.067 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.068 | Pgp substrate | 0.246 |
| HIA | 0.96 | F20 % | 0.964 |
| F30 % | 0.939 | Caco-2 | -4.335 |
| MDCK | -4.533 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 47.592 |
| VD | 0.576 | Fu | 0.371 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.546 |
| CYP2A6 substrate | 0.842 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.181 | CYP2C19 substrate | 0.71 |
| CYP2C8 substrate | 0.617 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.193 | CYP2E1 substrate | 0.517 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.258 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.835 | CL | 8.59 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.101 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.678 |
| FDAMDD | 0.382 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.167 | Eye Corrosion | 0.981 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.469 | IGC50 | 3.139 |
| LC50FM | 4.078 | LC50DM | 3.499 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.03 | NR-Aromatase | 0.033 |
| NR-ER | 0.245 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.204 | SR-ARE | 0.032 |
| SR-ATAD5 | 0.568 | SR-HSE | 0.092 |
| SR-MMP | 0.008 | SR-p53 | 0.024 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.