Chemoinformaics analysis of ( þ)-syringaresinol-4-O-?-Dglucopyranosyl-(1 !6)- ?-D-glucopyranoside
Molecular Weight | 742.724 | nRot | 12 |
Heavy Atom Molecular Weight | 696.356 | nRig | 33 |
Exact Molecular Weight | 742.268 | nRing | 6 |
Solubility: LogS | -2.66 | nHRing | 4 |
Solubility: LogP | -0.516 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 2 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 34 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 18 | No. of Arom Bond | 12 |
nHA | 18 | APOL | 101.888 |
nHD | 8 | BPOL | 63.5075 |
QED | 0.123 |
Synth | 5.273 |
Natural Product Likeliness | 1.38 |
NR-PPAR-gamma | 0.487 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.009 |
Pgp-sub | 0.991 |
HIA | 0.942 |
CACO-2 | -6.419 |
MDCK | 0.0000728 |
BBB | 0.108 |
PPB | 0.395515 |
VDSS | 0.379 |
FU | 0.312598 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.841 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.759 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.083 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.202 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.085 |
CL | 1.273 |
T12 | 0.461 |
hERG | 0.507 |
Ames | 0.09 |
ROA | 0.036 |
SkinSen | 0.727 |
Carcinogencity | 0.035 |
EI | 0.009 |
Respiratory | 0.017 |
NR-Aromatase | 0.625 |
Antiviral | Yes |
Prediction | 0.876586 |