Chemoinformaics analysis of SYRINGARESINOL-O-BETA-D-GLUCOSIDE
Molecular Weight | 580.583 | nRot | 9 |
Heavy Atom Molecular Weight | 544.295 | nRig | 27 |
Exact Molecular Weight | 580.216 | nRing | 5 |
Solubility: LogS | -3.268 | nHRing | 3 |
Solubility: LogP | -0.062 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 13 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 81.1906 |
nHD | 5 | BPOL | 50.0035 |
QED | 0.28 |
Synth | 4.615 |
Natural Product Likeliness | 1.487 |
NR-PPAR-gamma | 0.799 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.96 |
HIA | 0.763 |
CACO-2 | -6.042 |
MDCK | 0.0000545 |
BBB | 0.21 |
PPB | 0.385467 |
VDSS | 0.346 |
FU | 0.35116 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.589 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.895 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.354 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.308 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.311 |
CL | 2.761 |
T12 | 0.204 |
hERG | 0.074 |
Ames | 0.106 |
ROA | 0.099 |
SkinSen | 0.134 |
Carcinogencity | 0.047 |
EI | 0.006 |
Respiratory | 0.029 |
NR-Aromatase | 0.719 |
Antiviral | Yes |
Prediction | 0.889462 |