Chemoinformaics analysis of MIMONOSIDE A
Molecular Weight | 1469.62 | nRot | 15 |
Heavy Atom Molecular Weight | 1356.73 | nRig | 69 |
Exact Molecular Weight | 1468.71 | nRing | 12 |
Solubility: LogS | -1.133 | nHRing | 7 |
Solubility: LogP | -1.397 | No. of Aliphatic Rings | 12 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 214 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 102 | No. of Aromatic Carbocycles | 0 |
nHetero | 33 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 112 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 69 | No. of Saturated Rings | 11 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 33 | No. of Arom Bond | 0 |
nHA | 33 | APOL | 216.377 |
nHD | 19 | BPOL | 135.795 |
QED | 0.041 |
Synth | 5.067 |
Natural Product Likeliness | 1.938 |
NR-PPAR-gamma | 0.823 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.954 |
Pgp-sub | 0.042 |
HIA | 1 |
CACO-2 | -6.227 |
MDCK | 0.00148678 |
BBB | 0.142 |
PPB | 0.432259 |
VDSS | -0.846 |
FU | 0.157459 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.008 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.023 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.046 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0 |
CL | -1.099 |
T12 | 0.003 |
hERG | 0.001 |
Ames | 0.047 |
ROA | 0.309 |
SkinSen | 0 |
Carcinogencity | 0.008 |
EI | 0 |
Respiratory | 0.005 |
NR-Aromatase | 0.656 |
Antiviral | Yes |
Prediction | 0.852616 |