Chemoinformaics analysis of SOJAGOL
Molecular Weight | 336.343 | nRot | 0 |
Heavy Atom Molecular Weight | 320.215 | nRig | 26 |
Exact Molecular Weight | 336.1 | nRing | 5 |
Solubility: LogS | -5.763 | nHRing | 3 |
Solubility: LogP | 5.029 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 17 |
No. of Oxygen atom | 5 | No. of Arom Bond | 20 |
nHA | 5 | APOL | 48.0787 |
nHD | 1 | BPOL | 22.1273 |
QED | 0.479 |
Synth | 2.846 |
Natural Product Likeliness | 1.491 |
NR-PPAR-gamma | 0.967 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.079 |
Pgp-sub | 0.002 |
HIA | 0.013 |
CACO-2 | -4.794 |
MDCK | 0.0000275 |
BBB | 0.014 |
PPB | 0.94628 |
VDSS | 0.483 |
FU | 0.071342 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.816 |
CYP2c19-inh | 0.855 |
CYP2c19-sub | 0.091 |
CYP2c9-inh | 0.705 |
CYP2c9-sub | 0.932 |
CYP2d6-inh | 0.306 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.343 |
CYP3a4-sub | 0.093 |
CL | 5.603 |
T12 | 0.197 |
hERG | 0.006 |
Ames | 0.207 |
ROA | 0.56 |
SkinSen | 0.558 |
Carcinogencity | 0.808 |
EI | 0.048 |
Respiratory | 0.354 |
NR-Aromatase | 0.95 |
Antiviral | Yes |
Prediction | 0.650349 |