| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 287.36 |
| Log P | RDKit | 1.85 |
| Topological polar surface area (Å2) | RDKit | 41.93 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 17 |
| Number of heavy atoms | RDKit | 21 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 1 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 3 |
| Stereochemical complexity | RDKit | 0.18 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 8 |
| Number of sp3 hybridized carbon atoms | RDKit | 9 |
| Shape complexity | RDKit | 0.53 |
| Number of rotatable bonds | RDKit | 1 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 2 |
| Number of aliphatic rings | RDKit | 3 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 4 |
| 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 | 4 |
| 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 | 0.8005 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| 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 | -6.75 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 1.0 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | Yes |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000250699 | CHRNA10 | 800 |
| ENSP00000258385 | CHRND | 800 |
| ENSP00000261007 | CHRNA1 | 800 |
| ENSP00000261751 | CHRNB4 | 831 |
| ENSP00000264381 | BCHE | 998 |
| ENSP00000276410 | CHRNA6 | 800 |
| ENSP00000289957 | CHRNB3 | 816 |
| ENSP00000293780 | CHRNE | 800 |
| ENSP00000299565 | CHRNA5 | 816 |
| ENSP00000299847 | CHRFAM7A | 827 |
| ENSP00000303211 | ACHE | 998 |
| ENSP00000304290 | CHRNB1 | 800 |
| ENSP00000312663 | CHRNA9 | 800 |
| ENSP00000315602 | CHRNA3 | 800 |
| ENSP00000317842 | CES2 | 828 |
| ENSP00000337915 | CYP3A4 | 800 |
| ENSP00000353820 | CYP2D6 | 914 |
| ENSP00000357461 | CHRNB2 | 831 |
| ENSP00000359285 | CHRNA4 | 908 |
| ENSP00000360806 | KCNB1 | 800 |
| ENSP00000374145 | CHRNG | 800 |
| ENSP00000385026 | CHRNA2 | 819 |
