| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 314.43 |
| Log P | RDKit | 4.31 |
| Topological polar surface area (Å2) | RDKit | 54.37 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 20 |
| Number of heavy atoms | RDKit | 23 |
| Number of heteroatoms | RDKit | 3 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 2 |
| Stereochemical complexity | RDKit | 0.1 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 8 |
| Number of sp3 hybridized carbon atoms | RDKit | 12 |
| Shape complexity | RDKit | 0.6 |
| Number of rotatable bonds | RDKit | 1 |
| Number of aliphatic carbocycles | RDKit | 3 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 3 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 3 |
| 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 | 3 |
| 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 | 0.78457 |
| 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 | -5.31 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | Yes |
| CYP2C9 inhibitor | SwissADME | Yes |
| CYP2D6 inhibitor | SwissADME | No |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000051 | ENSG00000188229 | TUBB4B | 10383 | ChEMBL |
| TAR_EXP_000050 | ENSG00000104833 | TUBB4A | 10382 | ChEMBL |
| TAR_EXP_000126 | ENSG00000292120 | TUBA3E | 112714 | ChEMBL |
| TAR_EXP_001776 | ENSG00000176014 | TUBB6 | 84617 | ChEMBL, NPASS |
| TAR_EXP_001638 | ENSG00000198033 | TUBA3C | 7278 | ChEMBL |
| TAR_EXP_000368 | ENSG00000235067 | TUBB | 203068 | ChEMBL |
| TAR_EXP_000369 | ENSG00000100393 | EP300 | 2033 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000748 | ENSG00000261456 | TUBB8 | 347688 | ChEMBL |
| TAR_EXP_000749 | ENSG00000137285 | TUBB2B | 347733 | ChEMBL |
| TAR_EXP_001782 | ENSG00000167553 | TUBA1C | 84790 | ChEMBL |
| TAR_EXP_001704 | ENSG00000167552 | TUBA1A | 7846 | ChEMBL |
| TAR_EXP_001640 | ENSG00000137267 | TUBB2A | 7280 | ChEMBL |
| TAR_EXP_001738 | ENSG00000101162 | TUBB1 | 81027 | ChEMBL |
| TAR_EXP_001637 | ENSG00000127824 | TUBA4A | 7277 | ChEMBL |
| TAR_EXP_000048 | ENSG00000123416 | TUBA1B | 10376 | ChEMBL |
| TAR_EXP_000049 | ENSG00000258947 | TUBB3 | 10381 | ChEMBL |
