| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 143.19 |
| Log P | RDKit | 2.42 |
| Topological polar surface area (Å2) | RDKit | 26.02 |
| Number of hydrogen bond acceptors | RDKit | 1 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 10 |
| Number of heavy atoms | RDKit | 11 |
| Number of heteroatoms | RDKit | 1 |
| Number of nitrogen atoms | RDKit | 1 |
| 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 | 10 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| Number of rotatable bonds | RDKit | 0 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 2 |
| Total number of rings | RDKit | 2 |
| 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 | 2 |
| 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 | 1 |
| Ghose filter | RDKit | Failed |
| 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 | 0.562954 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -5.58 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 1 |
| 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_000280 | ENSG00000160868 | CYP3A4 | 1576 | NPASS |
| TAR_EXP_000773 | ENSG00000169083 | AR | 367 | NPASS |
| TAR_EXP_000786 | ENSG00000177606 | JUN | 3725 | NPASS |
| TAR_EXP_001929 | ENSG00000079999 | KEAP1 | 9817 | ChEMBL |
| TAR_EXP_001659 | ENSG00000277132 | UGT2B15 | 7366 | ChEMBL, NPASS |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | NPASS |
| TAR_EXP_000968 | ENSG00000109320 | NFKB1 | 4790 | NPASS |
| TAR_EXP_000706 | ENSG00000291796 | APEX1 | 328 | NPASS |
| TAR_EXP_000701 | ENSG00000164120 | HPGD | 3248 | NPASS |
| TAR_EXP_000676 | ENSG00000072506 | HSD17B10 | 3028 | ChEMBL, NPASS |
| TAR_EXP_001106 | ENSG00000085563 | ABCB1 | 5243 | ChEMBL |
| TAR_EXP_000411 | ENSG00000165092 | ALDH1A1 | 216 | NPASS |
| TAR_EXP_000096 | ENSG00000173610 | UGT2A1 | 10941 | ChEMBL |
| TAR_EXP_001160 | ENSG00000242515 | UGT1A10 | 54575 | ChEMBL, NPASS |
| TAR_EXP_001766 | ENSG00000103510 | KAT8 | 84148 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001162 | ENSG00000244122 | UGT1A7 | 54577 | ChEMBL, NPASS |
| TAR_EXP_000350 | ENSG00000106546 | AHR | 196 | ChEMBL, NPASS |
| TAR_EXP_001631 | ENSG00000165409 | TSHR | 7253 | NPASS |
| TAR_EXP_001169 | ENSG00000288702 | UGT1A3 | 54659 | ChEMBL, NPASS |
| TAR_EXP_001168 | ENSG00000241635 | UGT1A1 | 54658 | ChEMBL, NPASS |
| TAR_EXP_001167 | ENSG00000244474 | UGT1A4 | 54657 | ChEMBL, NPASS |
| TAR_EXP_001165 | ENSG00000241119 | UGT1A9 | 54600 | ChEMBL, NPASS |
| TAR_EXP_001163 | ENSG00000167165 | UGT1A6 | 54578 | ChEMBL, NPASS |
