Chemoinformaics analysis of METHYL (4S,5E,6S)-4-[2-[2-(3,4-DIHYDROXYPHENYL)ETHOXY]-2-OXOETHYL]-5-(2-HYDROXYETHYLIDENE)-6-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-4H-PYRAN-3-CARBOXYLATE
Molecular Weight | 556.517 | nRot | 10 |
Heavy Atom Molecular Weight | 524.261 | nRig | 21 |
Exact Molecular Weight | 556.179 | nRing | 3 |
Solubility: LogS | -1.303 | nHRing | 2 |
Solubility: LogP | -0.728 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | 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 | 74.3154 |
nHD | 7 | BPOL | 42.5186 |
QED | 0.097 |
Synth | 4.738 |
Natural Product Likeliness | 1.942 |
NR-PPAR-gamma | 0.094 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.729 |
HIA | 0.96 |
CACO-2 | -5.946 |
MDCK | 0.000144608 |
BBB | 0.751 |
PPB | 0.512502 |
VDSS | 0.431 |
FU | 0.523373 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.047 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.423 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.142 |
CYP3a4-sub | 0.09 |
CL | 2.088 |
T12 | 0.889 |
hERG | 0.005 |
Ames | 0.772 |
ROA | 0.124 |
SkinSen | 0.026 |
Carcinogencity | 0.956 |
EI | 0.007 |
Respiratory | 0.74 |
NR-Aromatase | 0.038 |
Antiviral | Yes |
Prediction | 0.772541 |