| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 180.16 |
| Log P | RDKit | -3.22 |
| Topological polar surface area (Å2) | RDKit | 110.38 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 5 |
| 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 | 5 |
| Stereochemical complexity | RDKit | 0.83 |
| 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 | 1 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| 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 | 0 |
| Number of saturated heterocycles | RDKit | 1 |
| 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 | 0 |
| 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 | 0.290153 |
| 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 | -9.70 |
| 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 |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000307 | ENSG00000198178 | CLEC4C | 170482 | ChEMBL, NPASS |
| TAR_EXP_000392 | ENSG00000157554 | ERG | 2078 | NPASS |
| TAR_EXP_000686 | ENSG00000090659 | CD209 | 30835 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000859 | ENSG00000165471 | MBL2 | 4153 | ChEMBL, NPASS |
| TAR_EXP_000897 | ENSG00000260314 | MRC1 | 4360 | ChEMBL, NPASS |
| TAR_EXP_000990 | ENSG00000291368 | ACR | 49 | ChEMBL, NPASS |
| TAR_EXP_001017 | ENSG00000116031 | CD207 | 50489 | ChEMBL, NPASS |
| TAR_EXP_001059 | ENSG00000122008 | POLK | 51426 | NPASS |
| TAR_EXP_001491 | ENSG00000133661 | SFTPD | 6441 | ChEMBL, NPASS |
| TAR_EXP_001786 | ENSG00000130720 | FIBCD1 | 84929 | ChEMBL, NPASS |
| TAR_EXP_001904 | ENSG00000205846 | CLEC6A | 93978 | ChEMBL, NPASS |
| TAR_EXP_000044 | ENSG00000104938 | CLEC4M | 10332 | ChEMBL, NPASS |
| TAR_EXP_000097 | ENSG00000108468 | CBX1 | 10951 | NPASS |
