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 | RDKit | Passed |
Number of Ghose rule violations | RDKit | 0 |
Ghose rule | RDKit | Passed |
Veber rule | RDKit | Good |
Egan rule | RDKit | Good |
GSK 4/400 rule | RDKit | Good |
Pfizer 3/75 rule | RDKit | Bad |
Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.57 |
Property name | Tool | Property value |
---|---|---|
Bioavailability score | SwissADME | 0.85 |
Solubility class [ESOL] | SwissADME | Soluble |
Solubility class [Silicos-IT] | SwissADME | Soluble |
Blood Brain Barrier permeation | SwissADME | Yes |
Gastrointestinal absorption | SwissADME | High |
Log Kp (Skin permeation, cm/s) | SwissADME | -4.45 |
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 | No |
Protein identifier | HGNC symbol | Combined score from STITCH database |
---|---|---|
ENSP00000233025 | SPCS1 | 900 |
ENSP00000238651 | ACOT2 | 900 |
ENSP00000262545 | PCSK2 | 785 |
ENSP00000263672 | SPCS2 | 900 |
ENSP00000265394 | CPVL | 701 |
ENSP00000268171 | FURIN | 957 |
ENSP00000268220 | SEC11A | 916 |
ENSP00000277480 | LCN2 | 800 |
ENSP00000277508 | PAEP | 773 |
ENSP00000287820 | PPARG | 938 |
ENSP00000295897 | ALB | 828 |
ENSP00000300954 | PCSK4 | 785 |
ENSP00000305056 | PCSK6 | 785 |
ENSP00000308024 | PCSK1 | 977 |
ENSP00000309463 | LIPT2 | 744 |
ENSP00000311224 | ACOT1 | 900 |
ENSP00000314196 | MBOAT4 | 918 |
ENSP00000315263 | GLTP | 957 |
ENSP00000323071 | ACOT4 | 900 |
ENSP00000325917 | PCSK7 | 785 |
ENSP00000327251 | NOS2 | 786 |
ENSP00000337459 | NOS1 | 786 |
ENSP00000361562 | CTSA | 701 |
ENSP00000367086 | ACOT7 | 900 |
ENSP00000418532 | UGT1A3 | 700 |
ENSP00000427463 | SPCS3 | 900 |
ENSP00000446280 | PCSK5 | 785 |
ENSP00000468633 | SEC11C | 916 |