Chemoinformaics analysis of methyl (2S,4aS,6R,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
Molecular Weight | 552.573 | nRot | 5 |
Heavy Atom Molecular Weight | 516.285 | nRig | 30 |
Exact Molecular Weight | 552.221 | nRing | 5 |
Solubility: LogS | -2.995 | nHRing | 3 |
Solubility: LogP | 0.929 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 12 | No. of Arom Bond | 5 |
nHA | 12 | APOL | 78.7186 |
nHD | 5 | BPOL | 46.5315 |
QED | 0.366 |
Synth | 5.314 |
Natural Product Likeliness | 2.671 |
NR-PPAR-gamma | 0.034 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.491 |
Pgp-sub | 0.996 |
HIA | 0.314 |
CACO-2 | -5.703 |
MDCK | 0.0000855 |
BBB | 0.141 |
PPB | 0.436955 |
VDSS | 0.445 |
FU | 0.452062 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.219 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.272 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.186 |
CL | 6.115 |
T12 | 0.744 |
hERG | 0.069 |
Ames | 0.085 |
ROA | 0.669 |
SkinSen | 0.076 |
Carcinogencity | 0.162 |
EI | 0.013 |
Respiratory | 0.975 |
NR-Aromatase | 0.164 |
Antiviral | Yes |
Prediction | 0.823042 |