Property name | Tool | Property value |
---|---|---|
Molecular weight (g/mol) | RDKit | 0 |
Log P | RDKit | 0 |
Topological polar surface area (Å2) | RDKit | |
Number of hydrogen bond acceptors | RDKit | |
Number of hydrogen bond donors | RDKit | |
Number of carbon atoms | RDKit | |
Number of heavy atoms | RDKit | |
Number of heteroatoms | RDKit | |
Number of nitrogen atoms | RDKit | |
Number of sulfur atoms | RDKit | |
Number of chiral carbon atoms | RDKit | |
Stereochemical complexity | RDKit | 0 |
Number of sp hybridized carbon atoms | RDKit | |
Number of sp2 hybridized carbon atoms | RDKit | |
Number of sp3 hybridized carbon atoms | RDKit | |
Shape complexity | RDKit | |
Number of rotatable bonds | RDKit | |
Number of aliphatic carbocycles | RDKit | |
Number of aliphatic heterocycles | RDKit | |
Number of aliphatic rings | RDKit | |
Number of aromatic carbocycles | RDKit | |
Number of aromatic heterocycles | RDKit | |
Number of aromatic rings | RDKit | |
Total number of rings | RDKit | |
Number of saturated carbocycles | RDKit | |
Number of saturated heterocycles | RDKit | |
Number of saturated rings | RDKit | |
Number of Smallest Set of Smallest Rings (SSSR) | RDKit |
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 | 1 |
Ghose filter | RDKit | Failed |
Veber filter | RDKit | Bad |
Pfizer 3/75 filter | RDKit | Good |
GSK 4/400 filter | RDKit | Good |
Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.2433 |
Property name | Tool | Property value |
---|---|---|
Bioavailability score | SwissADME | 0.17 |
Solubility class [ESOL] | SwissADME | Highly soluble |
Solubility class [Silicos-IT] | SwissADME | Soluble |
Blood Brain Barrier permeation | SwissADME | No |
Gastrointestinal absorption | SwissADME | Low |
Log Kp (Skin permeation, cm/s) | SwissADME | -11.36 |
Number of PAINS structural alerts | SwissADME | 0.0 |
Number of Brenk structural alerts | SwissADME | 0.0 |
CYP1A2 inhibitor | SwissADME | No |
CYP2C19 inhibitor | SwissADME | No |
CYP2C9 inhibitor | SwissADME | No |
CYP2D6 inhibitor | SwissADME | No |
CYP3A4 inhibitor | SwissADME | No |
P-glycoprotein substrate | SwissADME | Yes |
Protein identifier | HGNC symbol | Combined score from STITCH database |
---|---|---|
ENSP00000216117 | HMOX1 | 800 |
ENSP00000230323 | TFEB | 864 |
ENSP00000231751 | LTF | 787 |
ENSP00000241014 | MAPK8IP1 | 795 |
ENSP00000264029 | TREH | 992 |
ENSP00000270142 | SOD1 | 819 |
ENSP00000281938 | HSPB8 | 786 |
ENSP00000296271 | RHO | 812 |
ENSP00000304697 | UBB | 800 |
ENSP00000319974 | BBX | 800 |
ENSP00000330572 | MAPK8IP2 | 735 |
ENSP00000342300 | NELFCD | 800 |
ENSP00000348632 | RBCK1 | 795 |
ENSP00000356022 | SOD2 | 716 |
ENSP00000361777 | SET | 800 |
ENSP00000363089 | TLR4 | 822 |
ENSP00000385834 | TF | 787 |
ENSP00000387230 | UPP2 | 831 |
ENSP00000410833 | GBE1 | 733 |