| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 262.27 |
| Log P | RDKit | 3.19 |
| Topological polar surface area (Å2) | RDKit | 65.45 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 16 |
| Number of heavy atoms | RDKit | 20 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 2 |
| 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 | 16 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| 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 | 2 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 3 |
| Total number of rings | RDKit | 4 |
| 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 | 4 |
| 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 | 0.706911 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | 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 | -5.96 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_001930 | ENSG00000170312 | CDK1 | 983 | ChEMBL |
| TAR_EXP_001872 | ENSG00000157456 | CCNB2 | 9133 | ChEMBL |
| TAR_EXP_001853 | ENSG00000105173 | CCNE1 | 898 | ChEMBL |
| TAR_EXP_001845 | ENSG00000134057 | CCNB1 | 891 | ChEMBL |
| TAR_EXP_000027 | ENSG00000123374 | CDK2 | 1017 | ChEMBL |
| TAR_EXP_001834 | ENSG00000176749 | CDK5R1 | 8851 | ChEMBL |
| TAR_EXP_001795 | ENSG00000147082 | CCNB3 | 85417 | ChEMBL |
| TAR_EXP_001554 | ENSG00000291971 | SRC | 6714 | ChEMBL |
| TAR_EXP_000032 | ENSG00000164885 | CDK5 | 1020 | ChEMBL |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | ChEMBL |
| TAR_EXP_000706 | ENSG00000291796 | APEX1 | 328 | ChEMBL |
| TAR_EXP_000676 | ENSG00000072506 | HSD17B10 | 3028 | ChEMBL |
| TAR_EXP_000660 | ENSG00000082701 | GSK3B | 2932 | ChEMBL |
| TAR_EXP_000659 | ENSG00000105723 | GSK3A | 2931 | ChEMBL |
| TAR_EXP_000411 | ENSG00000165092 | ALDH1A1 | 216 | ChEMBL |
| TAR_EXP_000350 | ENSG00000106546 | AHR | 196 | ChEMBL |
| TAR_EXP_000245 | ENSG00000285346 | CTRB1 | 1504 | ChEMBL |
| TAR_EXP_001360 | ENSG00000004700 | RECQL | 5965 | ChEMBL |
| TAR_EXP_000095 | ENSG00000224143 | EHMT2 | 10919 | ChEMBL |
