Chemoinformaics analysis of 3,4-Dihydroxyphenethyl 3-O-?-D-glucopyranosyl-6-O-(3,4-dihydroxycinnamoyl)-?-D-glucopyranoside
Molecular Weight | 640.591 | nRot | 11 |
Heavy Atom Molecular Weight | 604.303 | nRig | 26 |
Exact Molecular Weight | 640.2 | nRing | 4 |
Solubility: LogS | -1.502 | nHRing | 2 |
Solubility: LogP | -0.826 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | 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 | 12 |
No. of Oxygen atom | 16 | No. of Arom Bond | 12 |
nHA | 16 | APOL | 85.2665 |
nHD | 10 | BPOL | 45.6635 |
QED | 0.072 |
Synth | 4.72 |
Natural Product Likeliness | 1.604 |
NR-PPAR-gamma | 0.95 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.936 |
HIA | 0.997 |
CACO-2 | -6.485 |
MDCK | 0.0000799 |
BBB | 0.397 |
PPB | 0.916445 |
VDSS | 0.349 |
FU | 0.199464 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.012 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.446 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.19 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.007 |
CL | 1.146 |
T12 | 0.74 |
hERG | 0.014 |
Ames | 0.34 |
ROA | 0.08 |
SkinSen | 0.877 |
Carcinogencity | 0.117 |
EI | 0.008 |
Respiratory | 0.009 |
NR-Aromatase | 0.868 |
Antiviral | Yes |
Prediction | 0.659358 |