| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 202.26 |
| Log P | RDKit | 4.49 |
| Topological polar surface area (Å2) | RDKit | 0 |
| Number of hydrogen bond acceptors | RDKit | 0 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 16 |
| Number of heavy atoms | RDKit | 16 |
| Number of heteroatoms | RDKit | 0 |
| 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 | 16 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| 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 | 3 |
| Number of aromatic heterocycles | RDKit | 0 |
| 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 | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.393926 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Moderately soluble |
| Solubility class [Silicos-IT] | SwissADME | Poorly soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | -3.87 |
| 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 | No |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_001230 | ENSG00000100030 | MAPK1 | 5594 | NPASS |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | ChEMBL, NPASS |
| TAR_EXP_000968 | ENSG00000109320 | NFKB1 | 4790 | NPASS |
| TAR_EXP_000674 | ENSG00000123636 | BAZ2B | 29994 | NPASS |
| TAR_EXP_000614 | ENSG00000087460 | GNAS | 2778 | NPASS |
| TAR_EXP_000559 | ENSG00000185513 | L3MBTL1 | 26013 | NPASS |
| TAR_EXP_001631 | ENSG00000165409 | TSHR | 7253 | NPASS |
| TAR_EXP_001810 | ENSG00000067955 | CBFB | 865 | NPASS |
| TAR_EXP_001923 | ENSG00000066135 | KDM4A | 9682 | NPASS |
| TAR_EXP_001170 | ENSG00000112033 | PPARD | 5467 | NPASS |
| TAR_EXP_000095 | ENSG00000224143 | EHMT2 | 10919 | NPASS |
| TAR_EXP_001461 | ENSG00000186350 | RXRA | 6256 | NPASS |
| TAR_EXP_001549 | ENSG00000166311 | SMPD1 | 6609 | NPASS |
| TAR_EXP_000947 | ENSG00000149311 | ATM | 472 | NPASS |
| TAR_EXP_000411 | ENSG00000165092 | ALDH1A1 | 216 | NPASS |
| TAR_EXP_000097 | ENSG00000108468 | CBX1 | 10951 | NPASS |
| TAR_EXP_000676 | ENSG00000072506 | HSD17B10 | 3028 | ChEMBL, NPASS |
| TAR_EXP_000798 | ENSG00000055118 | KCNH2 | 3757 | NPASS |
| TAR_EXP_000773 | ENSG00000169083 | AR | 367 | NPASS |
