Compound information
- Natural Products
- ZC3063885
- Molecular Formula
- C24H17NO
- Molecular Weight
- 335.131014164 g/mol
- Structure
-
- IUPAC Name
- (E)-3-(2-methoxy-1-naphthyl)-2-(1-naphthyl)prop-2-enenitrile
- InChI
- InChI=1S/C24H17NO/c1-26-24-14-13-18-8-3-5-11-21(18)23(24)15-19(16-25)22-12-6-9-17-7-2-4-10-20(17)22/h2-15H,1H3/b19-15-
- InChI Key
- UXUYZHNLQSOCFJ-CYVLTUHYSA-N
- SMILES
- COc1ccc2ccccc2c1/C=C(/C#N)c1cccc2ccccc12
- Source
- ZINC000006449805
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 33.02 Å2 | LogP | 5.98 |
| LogS | -6.607 | LogD | 4.946 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.894 | Pgp substrate | 0.002 |
| HIA | 0.956 | F20 % | 0.985 |
| F30 % | 0.865 | Caco-2 | -4.512 |
| MDCK | -4.526 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.106 | PPB | 99.459 |
| VD | 0.945 | Fu | 1.976 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.975 | CYP1A2 substrate | 0.822 |
| CYP2A6 substrate | 0.75 | CYP2B6 substrate | 0.789 |
| CYP2C19 inhibitor | 0.778 | CYP2C19 substrate | 0.683 |
| CYP2C8 substrate | 0.727 | CYP2C9 inhibitor | 0.894 |
| CYP2C9 substrate | 0.28 | CYP2D6 inhibitor | 0.265 |
| CYP2D6 substrate | 0.89 | CYP2E1 substrate | 0.873 |
| CYP3A4 inhibitor | 0.57 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.416 | CL | 8.338 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.037 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.614 | Rat Oral Acute Toxicity | 0.132 |
| FDAMDD | 0.872 | Skin Sensitization | 0.912 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.815 | Respiratory Toxicity | 0.352 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.931 | IGC50 | 4.839 |
| LC50FM | 6.296 | LC50DM | 6.003 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.152 | NR-AR-LBD | 0.795 |
| NR-AhR | 0.939 | NR-Aromatase | 0.912 |
| NR-ER | 0.818 | NR-ER-LBD | 0.842 |
| NR-PPAR-gamma | 0.981 | SR-ARE | 0.987 |
| SR-ATAD5 | 0.943 | SR-HSE | 0.932 |
| SR-MMP | 0.857 | SR-p53 | 0.985 |
Similar covalent drugs
No similar covalent drugs found for this compound.