Chemoinformaics analysis of GOMISIN-R
Molecular Weight | 400.427 | nRot | 2 |
Heavy Atom Molecular Weight | 376.235 | nRig | 26 |
Exact Molecular Weight | 400.152 | nRing | 5 |
Solubility: LogS | -5.235 | nHRing | 2 |
Solubility: LogP | 3.333 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 58.357 |
nHD | 1 | BPOL | 34.493 |
QED | 0.824 |
Synth | 3.928 |
Natural Product Likeliness | 1.878 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.096 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.751 |
MDCK | 0.0000261 |
BBB | 0.045 |
PPB | 0.939595 |
VDSS | 1.238 |
FU | 0.0298686 |
CYP1A2-inh | 0.307 |
CYP1A2-sub | 0.874 |
CYP2c19-inh | 0.939 |
CYP2c19-sub | 0.882 |
CYP2c9-inh | 0.241 |
CYP2c9-sub | 0.922 |
CYP2d6-inh | 0.351 |
CYP2d6-sub | 0.873 |
CYP3a4-inh | 0.941 |
CYP3a4-sub | 0.778 |
CL | 12.352 |
T12 | 0.089 |
hERG | 0.083 |
Ames | 0.122 |
ROA | 0.034 |
SkinSen | 0.197 |
Carcinogencity | 0.912 |
EI | 0.044 |
Respiratory | 0.572 |
NR-Aromatase | 0.347 |
Antiviral | Yes |
Prediction | 0.688553 |