| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 164.16 |
| Log P | RDKit | 1.49 |
| Topological polar surface area (Å2) | RDKit | 57.53 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 9 |
| Number of heavy atoms | RDKit | 12 |
| Number of heteroatoms | RDKit | 3 |
| 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 | 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 | 0.650834 |
| 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 | -5.86 |
| 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_001684 | ENSG00000104267 | CA2 | 760 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001683 | ENSG00000133742 | CA1 | 759 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000031 | ENSG00000135446 | CDK4 | 1019 | ChEMBL |
| TAR_EXP_000122 | ENSG00000169239 | CA5B | 11238 | BindingDB, NPASS |
| TAR_EXP_000492 | ENSG00000118298 | CA14 | 23632 | BindingDB, NPASS |
| TAR_EXP_000743 | ENSG00000182782 | HCAR2 | 338442 | ChEMBL, NPASS |
| TAR_EXP_000804 | ENSG00000185015 | CA13 | 377677 | NPASS |
| TAR_EXP_000968 | ENSG00000109320 | NFKB1 | 4790 | ChEMBL, NPASS |
| TAR_EXP_001356 | ENSG00000110092 | CCND1 | 595 | ChEMBL, NPASS |
| TAR_EXP_001691 | ENSG00000074410 | CA12 | 771 | BindingDB, NPASS |
| TAR_EXP_001690 | ENSG00000107159 | CA9 | 768 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001689 | ENSG00000168748 | CA7 | 766 | BindingDB, NPASS |
| TAR_EXP_001678 | ENSG00000158125 | XDH | 7498 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001687 | ENSG00000174990 | CA5A | 763 | BindingDB, NPASS |
| TAR_EXP_001686 | ENSG00000167434 | CA4 | 762 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001685 | ENSG00000164879 | CA3 | 761 | BindingDB, NPASS |
| TAR_EXP_001688 | ENSG00000131686 | CA6 | 765 | NPASS |
