Property name | Tool | Property value |
---|---|---|
Molecular weight (g/mol) | RDKit | 538.59 |
Log P | RDKit | -4.28 |
Topological polar surface area (Å2) | RDKit | 235.78 |
Number of hydrogen bond acceptors | RDKit | 10 |
Number of hydrogen bond donors | RDKit | 6 |
Number of carbon atoms | RDKit | 23 |
Number of heavy atoms | RDKit | 37 |
Number of heteroatoms | RDKit | 14 |
Number of nitrogen atoms | RDKit | 2 |
Number of sulfur atoms | RDKit | 0 |
Number of chiral carbon atoms | RDKit | 4 |
Stereochemical complexity | RDKit | 0.17 |
Number of sp hybridized carbon atoms | RDKit | 0 |
Number of sp2 hybridized carbon atoms | RDKit | 4 |
Number of sp3 hybridized carbon atoms | RDKit | 19 |
Shape complexity | RDKit | 0.83 |
Number of rotatable bonds | RDKit | 12 |
Number of aliphatic carbocycles | RDKit | 0 |
Number of aliphatic heterocycles | RDKit | 2 |
Number of aliphatic rings | RDKit | 2 |
Number of aromatic carbocycles | RDKit | 0 |
Number of aromatic heterocycles | RDKit | 0 |
Number of aromatic rings | RDKit | 0 |
Total number of rings | RDKit | 2 |
Number of saturated carbocycles | RDKit | 0 |
Number of saturated heterocycles | RDKit | 2 |
Number of saturated rings | RDKit | 2 |
Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 2 |
Property name | Tool | Property value |
---|---|---|
Number of Lipinski’s rule of 5 violations | RDKit | 2 |
Lipinski’s rule of 5 filter | RDKit | Failed |
Number of Ghose filter violations | RDKit | 3 |
Ghose filter | RDKit | Failed |
Veber filter | RDKit | Bad |
Pfizer 3/75 filter | RDKit | Good |
GSK 4/400 filter | RDKit | Bad |
Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.1023 |
Property name | Tool | Property value |
---|---|---|
Bioavailability score | SwissADME | 0.11 |
Solubility class [ESOL] | SwissADME | Very soluble |
Solubility class [Silicos-IT] | SwissADME | Moderately soluble |
Blood Brain Barrier permeation | SwissADME | No |
Gastrointestinal absorption | SwissADME | Low |
Log Kp (Skin permeation, cm/s) | SwissADME | -10.57 |
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 | No |
CYP3A4 inhibitor | SwissADME | No |
P-glycoprotein substrate | SwissADME | Yes |
Protein identifier | HGNC symbol | Combined score from STITCH database |
---|---|---|
ENSP00000250699 | CHRNA10 | 800 |
ENSP00000261751 | CHRNB4 | 800 |
ENSP00000315602 | CHRNA3 | 800 |
ENSP00000359285 | CHRNA4 | 800 |