Property name | Tool | Property value |
---|---|---|
Molecular weight (g/mol) | RDKit | 516.55 |
Log P | RDKit | 5.4 |
Topological polar surface area (Å2) | RDKit | 144.52 |
Number of hydrogen bond acceptors | RDKit | 8 |
Number of hydrogen bond donors | RDKit | 5 |
Number of carbon atoms | RDKit | 30 |
Number of heavy atoms | RDKit | 38 |
Number of heteroatoms | RDKit | 8 |
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 | 24 |
Number of sp3 hybridized carbon atoms | RDKit | 6 |
Shape complexity | RDKit | 0.2 |
Number of rotatable bonds | RDKit | 6 |
Number of aliphatic carbocycles | RDKit | 0 |
Number of aliphatic heterocycles | RDKit | 1 |
Number of aliphatic rings | RDKit | 1 |
Number of aromatic carbocycles | RDKit | 3 |
Number of aromatic heterocycles | RDKit | 0 |
Number of aromatic rings | RDKit | 3 |
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 | 2 |
Lipinski’s rule of 5 filter | RDKit | Failed |
Number of Ghose filter violations | RDKit | 2 |
Ghose filter | RDKit | Failed |
Veber filter | RDKit | Bad |
Pfizer 3/75 filter | RDKit | Bad |
GSK 4/400 filter | RDKit | Bad |
Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.2164 |
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 | -5.25 |
Number of PAINS structural alerts | SwissADME | 0.0 |
Number of Brenk structural alerts | SwissADME | 1.0 |
CYP1A2 inhibitor | SwissADME | No |
CYP2C19 inhibitor | SwissADME | Yes |
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 |
---|---|---|
ENSP00000202788 | 857 | |
ENSP00000221930 | TGFB1 | 800 |
ENSP00000225831 | CCL2 | 800 |
ENSP00000228307 | PXN | 800 |
ENSP00000229794 | MAPK14 | 731 |
ENSP00000245414 | IRF1 | 800 |
ENSP00000251849 | RAF1 | 725 |
ENSP00000260433 | CYP19A1 | 700 |
ENSP00000263125 | PRKCQ | 779 |
ENSP00000264657 | STAT3 | 800 |
ENSP00000267163 | RB1 | 700 |
ENSP00000270202 | AKT1 | 744 |
ENSP00000302486 | MAP2K1 | 733 |
ENSP00000302665 | IGF1 | 800 |
ENSP00000308541 | F2 | 786 |
ENSP00000311032 | CASP3 | 770 |
ENSP00000327251 | NOS2 | 786 |
ENSP00000330237 | CASP9 | 700 |
ENSP00000331602 | PRKCD | 840 |
ENSP00000332973 | SMAD3 | 800 |
ENSP00000337459 | NOS1 | 786 |
ENSP00000354558 | MTOR | 721 |
ENSP00000355330 | TGM2 | 800 |
ENSP00000355759 | PARP1 | 700 |
ENSP00000356436 | PLA2G4A | 800 |
ENSP00000362082 | CCND3 | 800 |
ENSP00000376436 | ETS1 | 826 |
ENSP00000441691 | ITGAM | 800 |