Chemoinformaics analysis of 4-O-BETA-GLUCOSYL-CAFFEOYL-BETA-GLUCOSE
Molecular Weight | 342.297 | nRot | 4 |
Heavy Atom Molecular Weight | 320.121 | nRig | 12 |
Exact Molecular Weight | 342.116 | nRing | 2 |
Solubility: LogS | 0.1 | nHRing | 2 |
Solubility: LogP | -3.314 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 12 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 43.5314 |
nHD | 8 | BPOL | 27.2786 |
QED | 0.243 |
Synth | 4.282 |
Natural Product Likeliness | 2.415 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.872 |
HIA | 0.989 |
CACO-2 | -5.918 |
MDCK | 0.000525294 |
BBB | 0.425 |
PPB | 0.140813 |
VDSS | 0.294 |
FU | 0.667785 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.015 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.094 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.002 |
CL | 1.209 |
T12 | 0.675 |
hERG | 0.036 |
Ames | 0.123 |
ROA | 0.107 |
SkinSen | 0.014 |
Carcinogencity | 0.01 |
EI | 0.008 |
Respiratory | 0.014 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.775783 |