Compound information
- Natural Products
- ZC168039
- Molecular Formula
- C9H7NO2
- Molecular Weight
- 161.047678464 g/mol
- Structure
-
- IUPAC Name
- 3-(4-hydroxyphenyl)-3-oxo-propanenitrile
- InChI
- InChI=1S/C9H7NO2/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,11H,5H2
- InChI Key
- ZGTRHIKPTOSLKT-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)c1ccc(O)cc1
- Source
- ZINC000016124869
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.09 Å2 | LogP | 0.668 |
| LogS | -2.354 | LogD | 0.848 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.225 |
| HIA | 0.962 | F20 % | 0.617 |
| F30 % | 0.638 | Caco-2 | -4.429 |
| MDCK | -4.965 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.979 | PPB | 46.3 |
| VD | 0.666 | Fu | 0.358 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.972 | CYP1A2 substrate | 0.542 |
| CYP2A6 substrate | 0.773 | CYP2B6 substrate | 0.581 |
| CYP2C19 inhibitor | 0.097 | CYP2C19 substrate | 0.682 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.056 |
| CYP2C9 substrate | 0.032 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.191 | CYP2E1 substrate | 0.335 |
| CYP3A4 inhibitor | 0.073 | CYP3A4 substrate | 0.111 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.956 | CL | 10.574 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.814 |
| FDAMDD | 0.155 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.36 | Eye Corrosion | 0.955 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.983 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.526 | IGC50 | 3.495 |
| LC50FM | 4.19 | LC50DM | 3.311 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.184 | NR-AR-LBD | 0.464 |
| NR-AhR | 0.479 | NR-Aromatase | 0.035 |
| NR-ER | 0.84 | NR-ER-LBD | 0.807 |
| NR-PPAR-gamma | 0.491 | SR-ARE | 0.686 |
| SR-ATAD5 | 0.718 | SR-HSE | 0.344 |
| SR-MMP | 0.063 | SR-p53 | 0.597 |
Similar covalent drugs
No similar covalent drugs found for this compound.