Chemoinformaics analysis of (3S,4R)-4-ETHENYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-4,6-DIHYDRO-3H-PYRANO[3,4-C]PYRAN-8-ONE
Molecular Weight | 356.327 | nRot | 4 |
Heavy Atom Molecular Weight | 336.167 | nRig | 14 |
Exact Molecular Weight | 356.111 | nRing | 3 |
Solubility: LogS | -4.801 | nHRing | 3 |
Solubility: LogP | 4.474 | No. of Aliphatic Rings | 3 |
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 | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 47.2739 |
nHD | 4 | BPOL | 27.8761 |
QED | 0.662 |
Synth | 5.086 |
Natural Product Likeliness | 2.916 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.046 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.7 |
MDCK | 0.0000139 |
BBB | 0.847 |
PPB | 0.917713 |
VDSS | 1.308 |
FU | 0.134638 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.488 |
CYP2c19-inh | 0.148 |
CYP2c19-sub | 0.882 |
CYP2c9-inh | 0.155 |
CYP2c9-sub | 0.72 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.464 |
CYP3a4-inh | 0.588 |
CYP3a4-sub | 0.18 |
CL | 13.794 |
T12 | 0.089 |
hERG | 0.027 |
Ames | 0.022 |
ROA | 0.05 |
SkinSen | 0.714 |
Carcinogencity | 0.058 |
EI | 0.169 |
Respiratory | 0.614 |
NR-Aromatase | 0.088 |
Antiviral | Yes |
Prediction | 0.649808 |