Compound information
- Natural Products
- ZC1077765
- Molecular Formula
- C13H15NO2
- Molecular Weight
- 217.11027872 g/mol
- Structure
-
- IUPAC Name
- 6-(4-methoxyphenyl)-6-oxo-hexanenitrile
- InChI
- InChI=1S/C13H15NO2/c1-16-12-8-6-11(7-9-12)13(15)5-3-2-4-10-14/h6-9H,2-5H2,1H3
- InChI Key
- BMKMHMPWYIQLKG-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)CCCCC#N)cc1
- Source
- ZINC000043212791
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 50.09 Å2 | LogP | 1.873 |
| LogS | -2.754 | LogD | 1.92 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.111 | Pgp substrate | 0.99 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.937 | Caco-2 | -4.334 |
| MDCK | -4.588 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 82.15 |
| VD | 0.542 | Fu | 0.652 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.5 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.36 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.579 | CYP2C9 inhibitor | 0.182 |
| CYP2C9 substrate | 0.078 | CYP2D6 inhibitor | 0.105 |
| CYP2D6 substrate | 0.77 | CYP2E1 substrate | 0.883 |
| CYP3A4 inhibitor | 0.109 | CYP3A4 substrate | 0.365 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.89 | CL | 8.519 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.131 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.092 |
| FDAMDD | 0.243 | Skin Sensitization | 0.827 |
| Carcinogenicity | 0.019 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.98 | Respiratory Toxicity | 0.838 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.173 | IGC50 | 3.48 |
| LC50FM | 4.36 | LC50DM | 2.668 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.154 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.109 | NR-Aromatase | 0.031 |
| NR-ER | 0.522 | NR-ER-LBD | 0.498 |
| NR-PPAR-gamma | 0.275 | SR-ARE | 0.121 |
| SR-ATAD5 | 0.685 | SR-HSE | 0.124 |
| SR-MMP | 0.012 | SR-p53 | 0.101 |
Similar covalent drugs
No similar covalent drugs found for this compound.