Chemoinformaics analysis of giganteaside
Molecular Weight | 1237.39 | nRot | 14 |
Heavy Atom Molecular Weight | 1140.62 | nRig | 57 |
Exact Molecular Weight | 1236.61 | nRing | 10 |
Solubility: LogS | -2.974 | nHRing | 5 |
Solubility: LogP | 1.286 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 182 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 86 | No. of Aromatic Carbocycles | 0 |
nHetero | 27 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 96 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 59 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 27 | No. of Arom Bond | 0 |
nHA | 27 | APOL | 184.196 |
nHD | 16 | BPOL | 114.536 |
QED | 0.045 |
Synth | 7.28 |
Natural Product Likeliness | 2.13 |
NR-PPAR-gamma | 0.04 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.382 |
Pgp-sub | 0.299 |
HIA | 0.999 |
CACO-2 | -6.355 |
MDCK | 0.000190103 |
BBB | 0.115 |
PPB | 0.550785 |
VDSS | -0.149 |
FU | 0.170478 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.311 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.03 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.001 |
CL | -0.338 |
T12 | 0.81 |
hERG | 0.264 |
Ames | 0.059 |
ROA | 0.062 |
SkinSen | 0.028 |
Carcinogencity | 0.018 |
EI | 0.007 |
Respiratory | 0.075 |
NR-Aromatase | 0.666 |
Antiviral | Yes |
Prediction | 0.849503 |