Chemoinformaics analysis of ALPHA-L-MANNOPYRANOSIDE, 3,4-DIHYDRO-4,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-2H-1-BENZOPYRAN-3-YL 6-DEOXY-4-O-BETA-D-GLUCOPYRANOSYL-
Molecular Weight | 630.552 | nRot | 6 |
Heavy Atom Molecular Weight | 596.28 | nRig | 29 |
Exact Molecular Weight | 630.18 | nRing | 5 |
Solubility: LogS | -1.695 | nHRing | 3 |
Solubility: LogP | -2.125 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 17 | No. of Arom Bond | 12 |
nHA | 17 | APOL | 81.395 |
nHD | 12 | BPOL | 42.789 |
QED | 0.146 |
Synth | 5.198 |
Natural Product Likeliness | 2.095 |
NR-PPAR-gamma | 0.884 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.889 |
HIA | 0.994 |
CACO-2 | -6.576 |
MDCK | 0.0000829 |
BBB | 0.279 |
PPB | 0.729942 |
VDSS | 0.293 |
FU | 0.281696 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.012 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.259 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.009 |
CL | 0.646 |
T12 | 0.58 |
hERG | 0.021 |
Ames | 0.163 |
ROA | 0.069 |
SkinSen | 0.166 |
Carcinogencity | 0.027 |
EI | 0.005 |
Respiratory | 0.015 |
NR-Aromatase | 0.85 |
Antiviral | Yes |
Prediction | 0.829768 |