Property name | Tool | Property value |
---|---|---|
Molecular weight (g/mol) | RDKit | 284.27 |
Log P | RDKit | 2.88 |
Topological polar surface area (Å2) | RDKit | 79.9 |
Number of hydrogen bond acceptors | RDKit | 5 |
Number of hydrogen bond donors | RDKit | 2 |
Number of carbon atoms | RDKit | 16 |
Number of heavy atoms | RDKit | 21 |
Number of heteroatoms | RDKit | 5 |
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 | 15 |
Number of sp3 hybridized carbon atoms | RDKit | 1 |
Shape complexity | RDKit | 0.06 |
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 | 2 |
Number of aromatic heterocycles | RDKit | 1 |
Number of aromatic rings | RDKit | 3 |
Total number of rings | RDKit | 3 |
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 | 3 |
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 | Good |
GSK 4/400 filter | RDKit | Good |
Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.756 |
Property name | Tool | Property value |
---|---|---|
Bioavailability score | SwissADME | 0.55 |
Solubility class [ESOL] | SwissADME | Moderately soluble |
Solubility class [Silicos-IT] | SwissADME | Moderately soluble |
Blood Brain Barrier permeation | SwissADME | No |
Gastrointestinal absorption | SwissADME | High |
Log Kp (Skin permeation, cm/s) | SwissADME | -5.56 |
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 | Yes |
CYP2D6 inhibitor | SwissADME | Yes |
CYP3A4 inhibitor | SwissADME | Yes |
P-glycoprotein substrate | SwissADME | No |
Protein identifier | HGNC symbol | Combined score from STITCH database |
---|---|---|
ENSP00000215832 | MAPK1 | 700 |
ENSP00000225174 | PPIF | 800 |
ENSP00000258743 | IL6 | 800 |
ENSP00000263025 | MAPK3 | 700 |
ENSP00000290573 | HK2 | 800 |
ENSP00000337459 | NOS1 | 786 |
ENSP00000351273 | CASP8 | 700 |
ENSP00000355759 | PARP1 | 700 |
ENSP00000356022 | SOD2 | 800 |
ENSP00000372191 | SIRT3 | 800 |
ENSP00000414303 | BDNF | 800 |