Chemoinformaics analysis of methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Molecular Weight | 582.555 | nRot | 11 |
Heavy Atom Molecular Weight | 548.283 | nRig | 10 |
Exact Molecular Weight | 582.195 | nRing | 3 |
Solubility: LogS | -1.428 | nHRing | 2 |
Solubility: LogP | 0.921 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 14 | No. of Arom Bond | 6 |
nHA | 14 | APOL | 78.989 |
nHD | 5 | BPOL | 47.129 |
QED | 0.476 |
Synth | 4.347 |
Natural Product Likeliness | 2.054 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.029 |
HIA | 0.777 |
CACO-2 | -4.947 |
MDCK | 0.000771635 |
BBB | 0.755 |
PPB | 0.256115 |
VDSS | 1.316 |
FU | 0.734204 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.079 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.661 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.139 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.42 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.302 |
CL | 3.072 |
T12 | 0.449 |
hERG | 0.018 |
Ames | 0.058 |
ROA | 0.817 |
SkinSen | 0.048 |
Carcinogencity | 0.969 |
EI | 0.012 |
Respiratory | 0.95 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.730611 |