| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 180.16 |
| Log P | RDKit | -3.83 |
| Topological polar surface area (Å2) | RDKit | 121.38 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 6 |
| Number of carbon atoms | RDKit | 6 |
| Number of heavy atoms | RDKit | 12 |
| Number of heteroatoms | RDKit | 6 |
| 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 | 0 |
| Number of sp3 hybridized carbon atoms | RDKit | 6 |
| Shape complexity | RDKit | 1 |
| Number of rotatable bonds | RDKit | 0 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 1 |
| Number of saturated carbocycles | RDKit | 1 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 1 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 1 |
| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 1 |
| Lipinski’s rule of 5 filter | RDKit | Passed |
| Number of Ghose filter violations | RDKit | 2 |
| Ghose filter | RDKit | Failed |
| Veber filter | RDKit | Good |
| Pfizer 3/75 filter | RDKit | Good |
| GSK 4/400 filter | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.226957 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Highly soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | -10.03 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| CYP2D6 inhibitor | SwissADME | No |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | Yes |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000231751 | LTF | 741 |
| ENSP00000256797 | ERN2 | 726 |
| ENSP00000314508 | GBA | 963 |
| ENSP00000325423 | INPP1 | 913 |
| ENSP00000337746 | ISYNA1 | 951 |
| ENSP00000361366 | SFTPD | 800 |
| ENSP00000385834 | TF | 741 |
| ENSP00000295887 | CDS1 | 900 |
| ENSP00000216075 | MIOX | 991 |
| ENSP00000261386 | GDE1 | 900 |
| ENSP00000408526 | IMPA1 | 970 |
| ENSP00000262992 | INPP4B | 900 |
| ENSP00000269159 | IMPA2 | 970 |
| ENSP00000270202 | AKT1 | 830 |
| ENSP00000218516 | GLA | 800 |
| ENSP00000280871 | SLC2A13 | 987 |
| ENSP00000074304 | INPP4A | 900 |
| ENSP00000283916 | TMPRSS11D | 786 |
| ENSP00000289932 | SLC5A11 | 954 |
| ENSP00000219789 | CDIPT | 923 |
| ENSP00000262644 | IMPAD1 | 900 |
| ENSP00000367959 | HTR2A | 824 |
| ENSP00000370543 | SLC5A3 | 973 |
