Chemoinformaics analysis of 3-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-4-OXOCHROMEN-7-YL]OXY-3,4,5-TRIHYDROXYOXAN-2-YL]METHOXY]-3,4,5-TRIHYDROXYOXAN-2-YL]METHOXY]-3-OXOPROPANOIC ACID
Molecular Weight | 696.567 | nRot | 10 |
Heavy Atom Molecular Weight | 664.311 | nRig | 2 |
Exact Molecular Weight | 696.154 | nRing | 5 |
Solubility: LogS | -2.016 | nHRing | 3 |
Solubility: LogP | 2.261 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 2 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 19 | No. of Arom Bond | 17 |
nHA | 18 | APOL | 86.6754 |
nHD | 10 | BPOL | 45.1226 |
QED | 0.424 |
Synth | 2.134 |
Natural Product Likeliness | 0.278 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.23 |
MDCK | 0.0000473 |
BBB | 0.999 |
PPB | 0.659559 |
VDSS | 0.751 |
FU | 0.554212 |
CYP1A2-inh | 0.853 |
CYP1A2-sub | 0.3 |
CYP2c19-inh | 0.298 |
CYP2c19-sub | 0.704 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.755 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.608 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.278 |
CL | 11.471 |
T12 | 0.911 |
hERG | 0.014 |
Ames | 0.178 |
ROA | 0.913 |
SkinSen | 0.782 |
Carcinogencity | 0.439 |
EI | 0.983 |
Respiratory | 0.148 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.668369 |