Chemoinformaics analysis of gypenoside lxxvi
Molecular Weight | 638.883 | nRot | 8 |
Heavy Atom Molecular Weight | 576.387 | nRig | 27 |
Exact Molecular Weight | 638.439 | nRing | 5 |
Solubility: LogS | -4.086 | nHRing | 1 |
Solubility: LogP | 3.327 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 107 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 108.679 |
nHD | 7 | BPOL | 65.6708 |
QED | 0.198 |
Synth | 5.592 |
Natural Product Likeliness | 2.846 |
NR-PPAR-gamma | 0.105 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.937 |
Pgp-sub | 0.022 |
HIA | 0.874 |
CACO-2 | -5.065 |
MDCK | 0.0000131 |
BBB | 0.014 |
PPB | 0.943757 |
VDSS | 0.892 |
FU | 0.0477933 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.115 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.775 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.094 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.073 |
CL | 3.105 |
T12 | 0.087 |
hERG | 0.058 |
Ames | 0.036 |
ROA | 0.094 |
SkinSen | 0.101 |
Carcinogencity | 0.009 |
EI | 0.008 |
Respiratory | 0.891 |
NR-Aromatase | 0.641 |
Antiviral | Yes |
Prediction | 0.751167 |