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 | 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 3/75 filter | RDKit | Good |
GSK 4/400 filter | RDKit | Good |
Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.4833 |
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 | -5.76 |
Number of PAINS structural alerts | SwissADME | 1.0 |
Number of Brenk structural alerts | SwissADME | 2.0 |
CYP1A2 inhibitor | SwissADME | Yes |
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 |
---|---|---|
ENSP00000212015 | SIRT1 | 823 |
ENSP00000257904 | CDK4 | 800 |
ENSP00000262030 | ATP5B | 957 |
ENSP00000264972 | ZAP70 | 859 |
ENSP00000282050 | ATP5A1 | 957 |
ENSP00000297494 | NOS3 | 920 |
ENSP00000310127 | IRF3 | 800 |
ENSP00000337459 | NOS1 | 786 |
ENSP00000349142 | ATP5C1 | 957 |
ENSP00000353483 | MAPK8 | 819 |
ENSP00000355627 | AGT | 786 |
ENSP00000364898 | SYK | 939 |
ENSP00000368104 | BMP2 | 800 |
ENSP00000368552 | SIRT5 | 819 |
ENSP00000372191 | SIRT3 | 818 |
ENSP00000380855 | PDCD1LG2 | 800 |