Compound information
- Natural Products
- ZC2337069
- Molecular Formula
- C17H17NO
- Molecular Weight
- 251.131014164 g/mol
- Structure
-
- IUPAC Name
- 4-(3-benzyloxyphenyl)butanenitrile
- InChI
- InChI=1S/C17H17NO/c18-12-5-4-7-15-10-6-11-17(13-15)19-14-16-8-2-1-3-9-16/h1-3,6,8-11,13H,4-5,7,14H2
- InChI Key
- XFCJXFKDDDBBPN-UHFFFAOYSA-N
- SMILES
- N#CCCCc1cccc(OCc2ccccc2)c1
- Source
- ZINC000143520716
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 33.02 Å2 | LogP | 3.653 |
| LogS | -4.45 | LogD | 3.883 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.948 | Pgp substrate | 0.999 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.752 | Caco-2 | -4.367 |
| MDCK | -4.733 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.736 | PPB | 99.662 |
| VD | 1.122 | Fu | 1.295 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.852 |
| CYP2A6 substrate | 0.706 | CYP2B6 substrate | 0.774 |
| CYP2C19 inhibitor | 0.972 | CYP2C19 substrate | 0.929 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.478 |
| CYP2C9 substrate | 0.23 | CYP2D6 inhibitor | 0.585 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.838 |
| CYP3A4 inhibitor | 0.359 | CYP3A4 substrate | 0.802 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.67 | CL | 10.984 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.917 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.849 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.018 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.964 | Respiratory Toxicity | 0.889 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.293 | IGC50 | 4.565 |
| LC50FM | 4.527 | LC50DM | 4.503 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.11 | NR-AR-LBD | 0.177 |
| NR-AhR | 0.045 | NR-Aromatase | 0.059 |
| NR-ER | 0.423 | NR-ER-LBD | 0.406 |
| NR-PPAR-gamma | 0.289 | SR-ARE | 0.11 |
| SR-ATAD5 | 0.53 | SR-HSE | 0.41 |
| SR-MMP | 0.036 | SR-p53 | 0.042 |
Similar covalent drugs
No similar covalent drugs found for this compound.