| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 110.11 |
| Log P | RDKit | 1.1 |
| Topological polar surface area (Å2) | RDKit | 40.46 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 6 |
| Number of heavy atoms | RDKit | 8 |
| 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 | 6 |
| 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 | 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 | 3 |
| 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 | 0.524584 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Very soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.40 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| 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_001684 | ENSG00000104267 | CA2 | 760 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001685 | ENSG00000164879 | CA3 | 761 | BindingDB, NPASS |
| TAR_EXP_001690 | ENSG00000107159 | CA9 | 768 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001687 | ENSG00000174990 | CA5A | 763 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001688 | ENSG00000131686 | CA6 | 765 | NPASS |
| TAR_EXP_001689 | ENSG00000168748 | CA7 | 766 | BindingDB, NPASS |
| TAR_EXP_001683 | ENSG00000133742 | CA1 | 759 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001686 | ENSG00000167434 | CA4 | 762 | BindingDB, NPASS |
| TAR_EXP_001647 | ENSG00000077498 | TYR | 7299 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000706 | ENSG00000291796 | APEX1 | 328 | NPASS |
| TAR_EXP_001031 | ENSG00000112312 | GMNN | 51053 | NPASS |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | NPASS |
| TAR_EXP_000833 | ENSG00000160789 | LMNA | 4000 | NPASS |
| TAR_EXP_000773 | ENSG00000169083 | AR | 367 | NPASS |
| TAR_EXP_000759 | ENSG00000169429 | CXCL8 | 3576 | NPASS |
| TAR_EXP_000676 | ENSG00000072506 | HSD17B10 | 3028 | NPASS |
| TAR_EXP_000616 | ENSG00000111700 | SLCO1B3 | 28234 | ChEMBL, NPASS |
| TAR_EXP_000492 | ENSG00000118298 | CA14 | 23632 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000285 | ENSG00000137869 | CYP19A1 | 1588 | ChEMBL, NPASS |
| TAR_EXP_000280 | ENSG00000160868 | CYP3A4 | 1576 | ChEMBL, NPASS |
| TAR_EXP_000122 | ENSG00000169239 | CA5B | 11238 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000061 | ENSG00000134538 | SLCO1B1 | 10599 | ChEMBL, NPASS |
| TAR_EXP_000004 | ENSG00000094631 | HDAC6 | 10013 | ChEMBL |
| TAR_EXP_001378 | ENSG00000143365 | RORC | 6097 | NPASS |
| TAR_EXP_000411 | ENSG00000165092 | ALDH1A1 | 216 | NPASS |
| TAR_EXP_001691 | ENSG00000074410 | CA12 | 771 | BindingDB, ChEMBL, NPASS |
