Property name | Tool | Property value |
---|---|---|
Molecular weight (g/mol) | RDKit | 414.72 |
Log P | RDKit | 8.02 |
Topological polar surface area (Å2) | RDKit | 20.23 |
Number of hydrogen bond acceptors | RDKit | 1 |
Number of hydrogen bond donors | RDKit | 1 |
Number of carbon atoms | RDKit | 29 |
Number of heavy atoms | RDKit | 30 |
Number of heteroatoms | RDKit | 1 |
Number of nitrogen atoms | RDKit | 0 |
Number of sulfur atoms | RDKit | 0 |
Number of chiral carbon atoms | RDKit | 9 |
Stereochemical complexity | RDKit | 0.31 |
Number of sp hybridized carbon atoms | RDKit | 0 |
Number of sp2 hybridized carbon atoms | RDKit | 2 |
Number of sp3 hybridized carbon atoms | RDKit | 27 |
Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.93 |
Shape complexity | RDKit | 0.93 |
Number of rotatable bonds | SwissADME | 6 |
Number of aliphatic carbocycles | RDKit | 4 |
Number of aliphatic heterocycles | RDKit | 0 |
Number of aliphatic rings | RDKit | 4 |
Number of aromatic carbocycles | RDKit | 0 |
Number of aromatic heterocycles | RDKit | 0 |
Number of aromatic rings | RDKit | 0 |
Total number of rings | RDKit | 4 |
Number of saturated carbocycles | RDKit | 3 |
Number of saturated heterocycles | RDKit | 0 |
Number of saturated rings | RDKit | 3 |
Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 4 |
Property name | Tool | Property value |
---|---|---|
Number of Lipinski’s rule of 5 violations | RDKit | 1 |
Lipinski’s rule of 5 filter | RDKit | Passed |
Number of Ghose filter violations | RDKit | 2 |
Ghose filter | RDKit | Failed |
Veber filter | RDKit | Good |
Pfizer’s 3/75 filter | RDKit | Bad |
GSK 4/400 filter | RDKit | Bad |
Number of Leadlikeness violations | SwissADME | 2 |
Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.44 |
Property name | Tool | Property value |
---|---|---|
Bioavailability score | SwissADME | 0.55 |
Solubility class [ESOL] | SwissADME | Poorly soluble |
Solubility class [Silicos-IT] | SwissADME | Poorly soluble |
Blood Brain Barrier permeation | SwissADME | No |
Gastrointestinal absorption | SwissADME | Low |
Log Kp (Skin permeation, cm/s) | SwissADME | -2.2 |
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 | No |
CYP2D6 inhibitor | SwissADME | No |
CYP3A4 inhibitor | SwissADME | No |
P-glycoprotein substrate | SwissADME | No |
Protein identifier | HGNC symbol | Combined score from STITCH database |
---|---|---|
ENSP00000252486 | APOE | 872 |
ENSP00000260645 | ABCG5 | 879 |
ENSP00000263817 | ABCB11 | 815 |
ENSP00000264832 | ICAM1 | 800 |
ENSP00000272286 | ABCG8 | 920 |
ENSP00000301645 | CYP7A1 | 771 |
ENSP00000311032 | CASP3 | 818 |
ENSP00000348069 | SREBF1 | 816 |
ENSP00000354476 | SREBF2 | 926 |
ENSP00000360316 | DHCR24 | 841 |