| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 0 |
| Log P | RDKit | 0 |
| Topological polar surface area (Å2) | RDKit | |
| Number of hydrogen bond acceptors | RDKit | |
| Number of hydrogen bond donors | RDKit | |
| Number of carbon atoms | RDKit | |
| Number of heavy atoms | RDKit | |
| Number of heteroatoms | RDKit | |
| Number of nitrogen atoms | RDKit | |
| Number of sulfur atoms | RDKit | |
| Number of chiral carbon atoms | RDKit | |
| Stereochemical complexity | RDKit | 0 |
| Number of sp hybridized carbon atoms | RDKit | |
| Number of sp2 hybridized carbon atoms | RDKit | |
| Number of sp3 hybridized carbon atoms | RDKit | |
| Shape complexity | RDKit | |
| Number of rotatable bonds | RDKit | |
| Number of aliphatic carbocycles | RDKit | |
| Number of aliphatic heterocycles | RDKit | |
| Number of aliphatic rings | RDKit | |
| Number of aromatic carbocycles | RDKit | |
| Number of aromatic heterocycles | RDKit | |
| Number of aromatic rings | RDKit | |
| Total number of rings | RDKit | |
| Number of saturated carbocycles | RDKit | |
| Number of saturated heterocycles | RDKit | |
| Number of saturated rings | RDKit | |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit |
| 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 | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.6868 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Moderately soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -4.19 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 0.0 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | Yes |
| CYP2C9 inhibitor | SwissADME | Yes |
| CYP2D6 inhibitor | SwissADME | No |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | No |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000003100 | CYP51A1 | 759 |
| ENSP00000216180 | PNPLA3 | 828 |
| ENSP00000220584 | FDFT1 | 919 |
| ENSP00000244289 | LIPE | 920 |
| ENSP00000260645 | ABCG5 | 754 |
| ENSP00000264005 | LCAT | 967 |
| ENSP00000265565 | SCAP | 948 |
| ENSP00000268053 | CYP11A1 | 711 |
| ENSP00000269228 | NPC1 | 710 |
| ENSP00000272163 | LBR | 793 |
| ENSP00000272286 | ABCG8 | 809 |
| ENSP00000279263 | TM7SF2 | 700 |
| ENSP00000287936 | HMGCR | 973 |
| ENSP00000301645 | CYP7A1 | 978 |
| ENSP00000304592 | FASN | 859 |
| ENSP00000304736 | ELOVL6 | 830 |
| ENSP00000337354 | LIPA | 938 |
| ENSP00000344741 | INSIG1 | 931 |
| ENSP00000347717 | DHCR7 | 766 |
| ENSP00000348069 | SREBF1 | 981 |
| ENSP00000353720 | CES1 | 900 |
| ENSP00000354476 | SREBF2 | 892 |
| ENSP00000361151 | CEL | 942 |
| ENSP00000363868 | ABCA1 | 953 |
| ENSP00000387946 | NR1H3 | 708 |
| ENSP00000454071 | LDLR | 902 |
