| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 268.22 |
| Log P | RDKit | 2.05 |
| Topological polar surface area (Å2) | RDKit | 64.21 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 12 |
| Number of heavy atoms | RDKit | 19 |
| Number of heteroatoms | RDKit | 7 |
| Number of nitrogen atoms | RDKit | 2 |
| 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 | 2 |
| Shape complexity | RDKit | 0.17 |
| Number of rotatable bonds | RDKit | 4 |
| 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 | 1 |
| 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 | 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 | 0.921253 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Soluble |
| Solubility class [Silicos-IT] | SwissADME | Moderately soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.41 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 0.0 |
| 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_001052 | ENSG00000186642 | PDE2A | 5138 | BindingDB |
| TAR_EXP_001053 | ENSG00000172572 | PDE3A | 5139 | BindingDB, ChEMBL |
| TAR_EXP_001055 | ENSG00000152270 | PDE3B | 5140 | BindingDB, ChEMBL |
| TAR_EXP_001057 | ENSG00000184588 | PDE4B | 5142 | BindingDB, ChEMBL |
| TAR_EXP_001060 | ENSG00000105650 | PDE4C | 5143 | ChEMBL |
| TAR_EXP_001072 | ENSG00000123360 | PDE1B | 5153 | BindingDB |
| TAR_EXP_001070 | ENSG00000073417 | PDE8A | 5151 | BindingDB |
| TAR_EXP_001071 | ENSG00000160191 | PDE9A | 5152 | BindingDB |
| TAR_EXP_001631 | ENSG00000165409 | TSHR | 7253 | ChEMBL |
| TAR_EXP_001811 | ENSG00000138735 | PDE5A | 8654 | BindingDB, ChEMBL |
| TAR_EXP_001061 | ENSG00000113448 | PDE4D | 5144 | BindingDB, ChEMBL |
| TAR_EXP_001028 | ENSG00000128655 | PDE11A | 50940 | BindingDB |
| TAR_EXP_001056 | ENSG00000065989 | PDE4A | 5141 | ChEMBL |
| TAR_EXP_000588 | ENSG00000171408 | PDE7B | 27115 | BindingDB |
| TAR_EXP_000701 | ENSG00000164120 | HPGD | 3248 | ChEMBL |
| TAR_EXP_000554 | ENSG00000101347 | SAMHD1 | 25939 | ChEMBL |
| TAR_EXP_000271 | ENSG00000165841 | CYP2C19 | 1557 | ChEMBL |
| TAR_EXP_000085 | ENSG00000112541 | PDE10A | 10846 | BindingDB |
| TAR_EXP_000004 | ENSG00000094631 | HDAC6 | 10013 | ChEMBL |
| TAR_EXP_000263 | ENSG00000140505 | CYP1A2 | 1544 | ChEMBL |
