Chemoinformaics analysis of Gypenoside LXXV
Molecular Weight | 452.852 | nRot | 28 |
Heavy Atom Molecular Weight | 388.34 | nRig | 1 |
Exact Molecular Weight | 452.496 | nRing | 0 |
Solubility: LogS | -3.332 | nHRing | 0 |
Solubility: LogP | 3.567 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 95.2467 |
nHD | 1 | BPOL | 64.2052 |
QED | 0.428 |
Synth | 2.878 |
Natural Product Likeliness | 0.969 |
NR-PPAR-gamma | 0.984 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.024 |
Pgp-sub | 0.091 |
HIA | 0.206 |
CACO-2 | -5.213 |
MDCK | 0.0000465 |
BBB | 0.588 |
PPB | 0.900928 |
VDSS | 0.388 |
FU | 0.0669621 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.479 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.469 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.028 |
CL | 10.957 |
T12 | 0.796 |
hERG | 0.019 |
Ames | 0.007 |
ROA | 0.003 |
SkinSen | 0.654 |
Carcinogencity | 0.058 |
EI | 0.96 |
Respiratory | 0.113 |
NR-Aromatase | 0.11 |
Antiviral | No |
Prediction | 0.715 |