| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 320.43 |
| Log P | RDKit | 4.66 |
| Topological polar surface area (Å2) | RDKit | 58.92 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 19 |
| Number of heavy atoms | RDKit | 23 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 0 |
| Stereochemical complexity | RDKit | 0 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 10 |
| Number of sp3 hybridized carbon atoms | RDKit | 9 |
| Shape complexity | RDKit | 0.47 |
| Number of rotatable bonds | RDKit | 7 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 1 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 0 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 1 |
| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 0 |
| Lipinski’s rule of 5 filter | RDKit | Passed |
| Number of Ghose filter violations | RDKit | 0 |
| Ghose filter | RDKit | Passed |
| Veber filter | RDKit | Good |
| Pfizer 3/75 filter | RDKit | Bad |
| GSK 4/400 filter | RDKit | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.5665 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Moderately soluble |
| Solubility class [Silicos-IT] | SwissADME | Moderately soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -4.49 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 2.0 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | Yes |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | No |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000203407 | UQCRC1 | 802 |
| ENSP00000233627 | NDUFS7 | 822 |
| ENSP00000263774 | NDUFS3 | 821 |
| ENSP00000264932 | SDHA | 911 |
| ENSP00000268379 | UQCRC2 | 737 |
| ENSP00000287022 | UQCRB | 868 |
| ENSP00000301761 | SDHAF2 | 900 |
| ENSP00000306397 | UQCRFS1 | 979 |
| ENSP00000306606 | ADH1B | 900 |
| ENSP00000307786 | CYCS | 894 |
| ENSP00000308610 | GPD2 | 800 |
| ENSP00000315774 | NDUFS8 | 819 |
| ENSP00000317159 | CYC1 | 939 |
| ENSP00000322450 | NDUFV1 | 824 |
| ENSP00000327268 | NDUFV2 | 816 |
| ENSP00000354554 | MT-CYB | 911 |
| ENSP00000354665 | MT-ND6 | 835 |
| ENSP00000354687 | MT-ND1 | 840 |
| ENSP00000354728 | MT-ND4L | 819 |
| ENSP00000354813 | MT-ND5 | 847 |
| ENSP00000354961 | MT-ND4 | 823 |
| ENSP00000355046 | MT-ND2 | 843 |
| ENSP00000355206 | MT-ND3 | 825 |
| ENSP00000356953 | SDHC | 912 |
| ENSP00000356972 | NDUFS2 | 828 |
| ENSP00000364649 | SDHB | 910 |
| ENSP00000364699 | SDHD | 907 |
| ENSP00000378359 | ADH6 | 900 |
| ENSP00000392709 | NDUFS1 | 815 |
| ENSP00000426638 | ETFDH | 817 |
