| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 148.16 |
| Log P | RDKit | 1.78 |
| Topological polar surface area (Å2) | RDKit | 37.3 |
| Number of hydrogen bond acceptors | RDKit | 1 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 9 |
| Number of heavy atoms | RDKit | 11 |
| Number of heteroatoms | RDKit | 2 |
| 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 | 9 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| Number of rotatable bonds | RDKit | 2 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 1 |
| 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 | 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 | Bad |
| GSK 4/400 filter | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.64892 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.85 |
| 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 | -5.69 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 1 |
| CYP1A2 inhibitor | SwissADME | No |
| 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_000395 | ENSG00000091831 | ESR1 | 2099 | ChEMBL, NPASS |
| TAR_EXP_000005 | ENSG00000108840 | HDAC5 | 10014 | ChEMBL |
| TAR_EXP_001926 | ENSG00000048052 | HDAC9 | 9734 | ChEMBL |
| TAR_EXP_001831 | ENSG00000171720 | HDAC3 | 8841 | ChEMBL |
| TAR_EXP_001812 | ENSG00000173273 | TNKS | 8658 | ChEMBL, NPASS |
| TAR_EXP_001928 | ENSG00000068024 | HDAC4 | 9759 | ChEMBL |
| TAR_EXP_001742 | ENSG00000070808 | CAMK2A | 815 | BindingDB, ChEMBL |
| TAR_EXP_000456 | ENSG00000085662 | AKR1B1 | 231 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000551 | ENSG00000236398 | TAS2R39 | 259285 | ChEMBL, NPASS |
| TAR_EXP_000684 | ENSG00000116478 | HDAC1 | 3065 | BindingDB, ChEMBL |
| TAR_EXP_000004 | ENSG00000094631 | HDAC6 | 10013 | ChEMBL |
| TAR_EXP_000743 | ENSG00000182782 | HCAR2 | 338442 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000752 | ENSG00000142192 | APP | 351 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000881 | ENSG00000087085 | ACHE | 43 | BindingDB |
| TAR_EXP_001075 | ENSG00000061273 | HDAC7 | 51564 | ChEMBL |
| TAR_EXP_001761 | ENSG00000100429 | HDAC10 | 83933 | ChEMBL, NPASS |
| TAR_EXP_001222 | ENSG00000147099 | HDAC8 | 55869 | ChEMBL |
| TAR_EXP_001678 | ENSG00000158125 | XDH | 7498 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001726 | ENSG00000163517 | HDAC11 | 79885 | ChEMBL |
| TAR_EXP_001735 | ENSG00000107854 | TNKS2 | 80351 | ChEMBL |
| TAR_EXP_000685 | ENSG00000196591 | HDAC2 | 3066 | ChEMBL |
