Compound information
- Natural Products
- NACP53020
- Molecular Formula
- C10H9NO2
- Molecular Weight
- 175.063328528 g/mol
- Structure
-
- IUPAC Name
- 3-(4-methoxyphenyl)-3-oxo-propanenitrile
- InChI
- InChI=1S/C10H9NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5H,6H2,1H3
- InChI Key
- IKEPUFCALLUUBC-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)C1=CC=C(OC)C=C1
- CAS
- 3672-47-7
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0144468
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 50.09 Å2 | LogP | 1.267 |
| LogS | -2.62 | LogD | 1.118 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.251 |
| HIA | 0.962 | F20 % | 0.845 |
| F30 % | 0.939 | Caco-2 | -4.352 |
| MDCK | -4.644 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 77.749 |
| VD | 0.626 | Fu | 0.49 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.574 |
| CYP2A6 substrate | 0.788 | CYP2B6 substrate | 0.602 |
| CYP2C19 inhibitor | 0.36 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.042 |
| CYP2C9 substrate | 0.721 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.614 | CYP2E1 substrate | 0.417 |
| CYP3A4 inhibitor | 0.062 | CYP3A4 substrate | 0.164 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.839 | CL | 9.493 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.077 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.65 |
| FDAMDD | 0.414 | Skin Sensitization | 0.952 |
| Carcinogenicity | 0.319 | Eye Corrosion | 0.756 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.303 | IGC50 | 2.988 |
| LC50FM | 4.322 | LC50DM | 3.764 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.172 | NR-AR-LBD | 0.34 |
| NR-AhR | 0.095 | NR-Aromatase | 0.029 |
| NR-ER | 0.421 | NR-ER-LBD | 0.465 |
| NR-PPAR-gamma | 0.22 | SR-ARE | 0.049 |
| SR-ATAD5 | 0.698 | SR-HSE | 0.075 |
| SR-MMP | 0.01 | SR-p53 | 0.072 |
Similar covalent drugs
No similar covalent drugs found for this compound.