Chemoinformaics analysis of gypenoside lxiii
Molecular Weight | 1079.28 | nRot | 16 |
Heavy Atom Molecular Weight | 988.561 | nRig | 45 |
Exact Molecular Weight | 1078.59 | nRing | 8 |
Solubility: LogS | -3.226 | nHRing | 4 |
Solubility: LogP | 1.705 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 165 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 75 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 90 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 53 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 166.165 |
nHD | 14 | BPOL | 104.177 |
QED | 0.061 |
Synth | 6.874 |
Natural Product Likeliness | 2.121 |
NR-PPAR-gamma | 0.074 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.995 |
Pgp-sub | 0.06 |
HIA | 0.999 |
CACO-2 | -6.183 |
MDCK | 0.000114689 |
BBB | 0.01 |
PPB | 0.80344 |
VDSS | -0.184 |
FU | 0.0758086 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.002 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.061 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.003 |
CL | 0.252 |
T12 | 0.599 |
hERG | 0.164 |
Ames | 0.05 |
ROA | 0.032 |
SkinSen | 0.626 |
Carcinogencity | 0.006 |
EI | 0.008 |
Respiratory | 0.134 |
NR-Aromatase | 0.705 |
Antiviral | Yes |
Prediction | 0.840986 |