Chemoinformaics analysis of Mussaenosidic acid
Molecular Weight | 376.358 | nRot | 4 |
Heavy Atom Molecular Weight | 352.166 | nRig | 17 |
Exact Molecular Weight | 376.137 | nRing | 3 |
Solubility: LogS | -0.603 | nHRing | 2 |
Solubility: LogP | -1.83 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 50.743 |
nHD | 6 | BPOL | 30.153 |
QED | 0.32 |
Synth | 4.693 |
Natural Product Likeliness | 2.885 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.054 |
HIA | 0.965 |
CACO-2 | -6.17 |
MDCK | 0.000210232 |
BBB | 0.576 |
PPB | 0.212423 |
VDSS | 0.273 |
FU | 0.582509 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.076 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.034 |
CL | 1.59 |
T12 | 0.592 |
hERG | 0.032 |
Ames | 0.046 |
ROA | 0.521 |
SkinSen | 0.021 |
Carcinogencity | 0.879 |
EI | 0.008 |
Respiratory | 0.03 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.783122 |