| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 155.2 |
| Log P | RDKit | 0.42 |
| Topological polar surface area (Å2) | RDKit | 29.54 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 8 |
| Number of heavy atoms | RDKit | 11 |
| Number of heteroatoms | RDKit | 3 |
| 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 | 3 |
| Number of sp3 hybridized carbon atoms | RDKit | 5 |
| Shape complexity | RDKit | 0.62 |
| Number of rotatable bonds | RDKit | 2 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| 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 | 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 | 0.513916 |
| 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 | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -7.00 |
| 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 | No |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_001366 | ENSG00000117152 | RGS4 | 5999 | NPASS |
| TAR_EXP_000786 | ENSG00000177606 | JUN | 3725 | NPASS |
| TAR_EXP_000130 | ENSG00000181072 | CHRM2 | 1129 | ChEMBL, NPASS |
| TAR_EXP_000134 | ENSG00000180720 | CHRM4 | 1132 | ChEMBL, NPASS |
| TAR_EXP_000137 | ENSG00000184984 | CHRM5 | 1133 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000554 | ENSG00000101347 | SAMHD1 | 25939 | ChEMBL |
| TAR_EXP_000127 | ENSG00000168539 | CHRM1 | 1128 | ChEMBL, NPASS |
| TAR_EXP_001810 | ENSG00000067955 | CBFB | 865 | NPASS |
| TAR_EXP_001808 | ENSG00000276582 | ABCB11 | 8647 | NPASS |
| TAR_EXP_001609 | ENSG00000151090 | THRB | 7068 | NPASS |
| TAR_EXP_001184 | ENSG00000055732 | MCOLN3 | 55283 | BindingDB |
| TAR_EXP_000833 | ENSG00000160789 | LMNA | 4000 | NPASS |
| TAR_EXP_000133 | ENSG00000133019 | CHRM3 | 1131 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000773 | ENSG00000169083 | AR | 367 | NPASS |
