Chemoinformaics analysis of MARSDENOSIDE G
Molecular Weight | 750.923 | nRot | 9 |
Heavy Atom Molecular Weight | 688.427 | nRig | 37 |
Exact Molecular Weight | 750.419 | nRing | 7 |
Solubility: LogS | -4.286 | nHRing | 3 |
Solubility: LogP | 2.312 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 115 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 40 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 118.567 |
nHD | 3 | BPOL | 77.8228 |
QED | 0.136 |
Synth | 6.818 |
Natural Product Likeliness | 2.876 |
NR-PPAR-gamma | 0.067 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.995 |
Pgp-sub | 0.989 |
HIA | 0.062 |
CACO-2 | -4.991 |
MDCK | 0.0000674 |
BBB | 0.018 |
PPB | 0.696836 |
VDSS | 0.733 |
FU | 0.097924 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.961 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.219 |
CYP3a4-inh | 0.321 |
CYP3a4-sub | 0.881 |
CL | 14.757 |
T12 | 0.02 |
hERG | 0.655 |
Ames | 0.079 |
ROA | 0.985 |
SkinSen | 0.034 |
Carcinogencity | 0.037 |
EI | 0.003 |
Respiratory | 0.959 |
NR-Aromatase | 0.879 |
Antiviral | Yes |
Prediction | 0.850508 |