Chemoinformaics analysis of methyl (2s,3r,4s)-3-ethenyl-4-[[(2s,6s)-6-[2-(4-hydroxyphenyl)ethyl]-4-oxooxan-2-yl]methyl]-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2h-pyran-5-carboxylate
Molecular Weight | 578.611 | nRot | 10 |
Heavy Atom Molecular Weight | 540.307 | nRig | 27 |
Exact Molecular Weight | 578.236 | nRing | 4 |
Solubility: LogS | -2.375 | nHRing | 3 |
Solubility: LogP | 1.213 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 83.3921 |
nHD | 5 | BPOL | 48.5379 |
QED | 0.192 |
Synth | 5.036 |
Natural Product Likeliness | 2.269 |
NR-PPAR-gamma | 0.018 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.989 |
HIA | 0.896 |
CACO-2 | -5.761 |
MDCK | 0.0000672 |
BBB | 0.275 |
PPB | 0.566102 |
VDSS | 0.312 |
FU | 0.28686 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.38 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.061 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.141 |
CYP3a4-sub | 0.198 |
CL | 1.759 |
T12 | 0.915 |
hERG | 0.17 |
Ames | 0.273 |
ROA | 0.113 |
SkinSen | 0.545 |
Carcinogencity | 0.902 |
EI | 0.025 |
Respiratory | 0.915 |
NR-Aromatase | 0.073 |
Antiviral | Yes |
Prediction | 0.706635 |