Chemoinformaics analysis of METHYL (4S,5E,6S)-5-(2-HYDROXYETHYLIDENE)-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 | 540.518 | nRot | 10 |
Heavy Atom Molecular Weight | 508.262 | nRig | 21 |
Exact Molecular Weight | 540.184 | nRing | 3 |
Solubility: LogS | -1.47 | nHRing | 2 |
Solubility: LogP | -0.508 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | 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 | 13 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 73.5134 |
nHD | 6 | BPOL | 42.5186 |
QED | 0.15 |
Synth | 4.638 |
Natural Product Likeliness | 1.861 |
NR-PPAR-gamma | 0.027 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.505 |
HIA | 0.928 |
CACO-2 | -5.79 |
MDCK | 0.000136302 |
BBB | 0.637 |
PPB | 0.413742 |
VDSS | 0.315 |
FU | 0.533205 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.052 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.117 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.138 |
CL | 1.926 |
T12 | 0.766 |
hERG | 0.008 |
Ames | 0.63 |
ROA | 0.115 |
SkinSen | 0.029 |
Carcinogencity | 0.96 |
EI | 0.007 |
Respiratory | 0.644 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.759022 |