Property name | Tool | Property value |
---|---|---|
Molecular weight (g/mol) | RDKit | 390.52 |
Log P | RDKit | 3.95 |
Topological polar surface area (Å2) | RDKit | 72.83 |
Number of hydrogen bond acceptors | RDKit | 5 |
Number of hydrogen bond donors | RDKit | 1 |
Number of carbon atoms | RDKit | 23 |
Number of heavy atoms | RDKit | 28 |
Number of heteroatoms | RDKit | 5 |
Number of nitrogen atoms | RDKit | 0 |
Number of sulfur atoms | RDKit | 0 |
Number of chiral carbon atoms | RDKit | 7 |
Stereochemical complexity | RDKit | 0.3 |
Number of sp hybridized carbon atoms | RDKit | 0 |
Number of sp2 hybridized carbon atoms | RDKit | 6 |
Number of sp3 hybridized carbon atoms | RDKit | 17 |
Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.74 |
Shape complexity | RDKit | 0.74 |
Number of rotatable bonds | SwissADME | 7 |
Number of aliphatic carbocycles | RDKit | 2 |
Number of aliphatic heterocycles | RDKit | 1 |
Number of aliphatic rings | RDKit | 3 |
Number of aromatic carbocycles | RDKit | 0 |
Number of aromatic heterocycles | RDKit | 0 |
Number of aromatic rings | RDKit | 0 |
Total number of rings | RDKit | 3 |
Number of saturated carbocycles | RDKit | 0 |
Number of saturated heterocycles | RDKit | 1 |
Number of saturated rings | RDKit | 1 |
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 |
Egan filter | RDKit | Good |
Pfizer’s 3/75 filter | RDKit | Bad |
GSK 4/400 filter | RDKit | Good |
Number of Leadlikeness violations | SwissADME | 2 |
Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.7 |
Property name | Tool | Property value |
---|---|---|
Bioavailability score | SwissADME | 0.55 |
Solubility class [ESOL] | SwissADME | Moderately soluble |
Solubility class [Silicos-IT] | SwissADME | Soluble |
Blood Brain Barrier permeation | SwissADME | Yes |
Gastrointestinal absorption | SwissADME | High |
Log Kp (Skin permeation, cm/s) | SwissADME | -5.95 |
Number of PAINS structural alerts | SwissADME | 0 |
Number of Brenk structural alerts | SwissADME | 1 |
CYP1A2 inhibitor | SwissADME | No |
CYP2C19 inhibitor | SwissADME | No |
CYP2C9 inhibitor | SwissADME | Yes |
CYP2D6 inhibitor | SwissADME | No |
CYP3A4 inhibitor | SwissADME | Yes |
P-glycoprotein substrate | SwissADME | No |
Protein identifier | HGNC symbol | Combined score from STITCH database |
---|---|---|
ENSP00000248071 | KLF2 | 814 |
ENSP00000266970 | CDK2 | 870 |
ENSP00000287936 | HMGCR | 995 |
ENSP00000297161 | BMPER | 800 |
ENSP00000309845 | HRAS | 800 |
ENSP00000311032 | CASP3 | 800 |
ENSP00000348069 | SREBF1 | 815 |
ENSP00000354476 | SREBF2 | 828 |
ENSP00000368104 | BMP2 | 824 |
ENSP00000387356 | ACAN | 800 |
ENSP00000454071 | LDLR | 800 |