Chemoinformaics analysis of GYPENOSIDE XIII
Molecular Weight | 754.999 | nRot | 9 |
Heavy Atom Molecular Weight | 684.439 | nRig | 33 |
Exact Molecular Weight | 754.487 | nRing | 6 |
Solubility: LogS | -3.369 | nHRing | 2 |
Solubility: LogP | 3.208 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 41 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 124.77 |
nHD | 8 | BPOL | 77.1685 |
QED | 0.161 |
Synth | 5.876 |
Natural Product Likeliness | 2.584 |
NR-PPAR-gamma | 0.251 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.985 |
Pgp-sub | 0.008 |
HIA | 0.97 |
CACO-2 | -5.32 |
MDCK | 0.0000406 |
BBB | 0.082 |
PPB | 0.867385 |
VDSS | 0.558 |
FU | 0.0725816 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.104 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.427 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.091 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.131 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.037 |
CL | 0.665 |
T12 | 0.021 |
hERG | 0.056 |
Ames | 0.071 |
ROA | 0.163 |
SkinSen | 0.032 |
Carcinogencity | 0.007 |
EI | 0.003 |
Respiratory | 0.9 |
NR-Aromatase | 0.624 |
Antiviral | Yes |
Prediction | 0.841652 |