Property name | Tool | Property value |
---|---|---|
Molecular weight (g/mol) | RDKit | 272.26 |
Log P | RDKit | 2.51 |
Topological polar surface area (Å2) | RDKit | 86.99 |
Number of hydrogen bond acceptors | RDKit | 5 |
Number of hydrogen bond donors | RDKit | 3 |
Number of carbon atoms | RDKit | 15 |
Number of heavy atoms | RDKit | 20 |
Number of heteroatoms | RDKit | 5 |
Number of nitrogen atoms | RDKit | 0 |
Number of sulfur atoms | RDKit | 0 |
Number of chiral carbon atoms | RDKit | 1 |
Stereochemical complexity | RDKit | 0.07 |
Number of sp hybridized carbon atoms | RDKit | 0 |
Number of sp2 hybridized carbon atoms | RDKit | 13 |
Number of sp3 hybridized carbon atoms | RDKit | 2 |
Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.13 |
Shape complexity | RDKit | 0.13 |
Number of rotatable bonds | SwissADME | 1 |
Number of aliphatic carbocycles | RDKit | 0 |
Number of aliphatic heterocycles | RDKit | 1 |
Number of aliphatic rings | RDKit | 1 |
Number of aromatic carbocycles | RDKit | 2 |
Number of aromatic heterocycles | RDKit | 0 |
Number of aromatic rings | RDKit | 2 |
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’s 3/75 filter | RDKit | Good |
GSK 4/400 filter | RDKit | Good |
Number of Leadlikeness violations | SwissADME | 0 |
Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.74 |
Property name | Tool | Property value |
---|---|---|
Bioavailability score | SwissADME | 0.55 |
Solubility class [ESOL] | SwissADME | Soluble |
Solubility class [Silicos-IT] | SwissADME | Soluble |
Blood Brain Barrier permeation | SwissADME | No |
Gastrointestinal absorption | SwissADME | High |
Log Kp (Skin permeation, cm/s) | SwissADME | -6.17 |
Number of PAINS structural alerts | SwissADME | 0 |
Number of Brenk structural alerts | SwissADME | 0 |
CYP1A2 inhibitor | SwissADME | Yes |
CYP2C19 inhibitor | SwissADME | No |
CYP2C9 inhibitor | SwissADME | No |
CYP2D6 inhibitor | SwissADME | No |
CYP3A4 inhibitor | SwissADME | Yes |
P-glycoprotein substrate | SwissADME | Yes |
Protein identifier | HGNC symbol | Combined score from STITCH database |
---|---|---|
ENSP00000216117 | HMOX1 | 816 |
ENSP00000225831 | CCL2 | 816 |
ENSP00000228434 | CD69 | 800 |
ENSP00000229794 | MAPK14 | 800 |
ENSP00000233242 | APOB | 822 |
ENSP00000260010 | TLR2 | 800 |
ENSP00000260433 | CYP19A1 | 776 |
ENSP00000260630 | CYP1B1 | 817 |
ENSP00000262186 | KCNH2 | 800 |
ENSP00000262735 | PPARA | 860 |
ENSP00000265724 | ABCB1 | 825 |
ENSP00000308227 | HMGA1 | 800 |
ENSP00000316329 | SCD5 | 733 |
ENSP00000320709 | ADIPOQ | 800 |
ENSP00000332049 | CD86 | 786 |
ENSP00000335657 | CCK | 800 |
ENSP00000342007 | CYP1A2 | 822 |
ENSP00000358414 | HMGCS2 | 784 |
ENSP00000359380 | SCD | 800 |
ENSP00000361264 | RAPGEF1 | 800 |
ENSP00000385806 | KCNMA1 | 786 |
ENSP00000414303 | BDNF | 800 |
ENSP00000454071 | LDLR | 800 |