Chemoinformaics analysis of Merremoside D
Molecular Weight | 979.164 | nRot | 12 |
Heavy Atom Molecular Weight | 896.508 | nRig | 43 |
Exact Molecular Weight | 978.54 | nRing | 6 |
Solubility: LogS | -4.431 | nHRing | 6 |
Solubility: LogP | 5.068 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 150 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 0 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 48 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 20 | No. of Arom Bond | 0 |
nHA | 20 | APOL | 150.877 |
nHD | 6 | BPOL | 103.963 |
QED | 0.093 |
Synth | 7.634 |
Natural Product Likeliness | 1.34 |
NR-PPAR-gamma | 0.009 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.962 |
HIA | 0.767 |
CACO-2 | -5.546 |
MDCK | 0.000170383 |
BBB | 0.026 |
PPB | 0.858726 |
VDSS | 0.633 |
FU | 0.0704529 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.254 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.042 |
CYP3a4-inh | 0.197 |
CYP3a4-sub | 0.099 |
CL | 1.065 |
T12 | 0.016 |
hERG | 0.099 |
Ames | 0.126 |
ROA | 0.772 |
SkinSen | 0.016 |
Carcinogencity | 0.077 |
EI | 0.002 |
Respiratory | 0.035 |
NR-Aromatase | 0.489 |
Antiviral | No |
Prediction | 0.580454 |