Chemoinformaics analysis of (1S,2R,3S,4R,5S,6S)-4-METHOXY-6-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYCYCLOHEXANE-1,2,3,5-TETROL
Molecular Weight | 356.324 | nRot | 4 |
Heavy Atom Molecular Weight | 332.132 | nRig | 12 |
Exact Molecular Weight | 356.132 | nRing | 2 |
Solubility: LogS | -0.003 | nHRing | 1 |
Solubility: LogP | -3.271 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 46.535 |
nHD | 8 | BPOL | 29.285 |
QED | 0.24 |
Synth | 4.327 |
Natural Product Likeliness | 2.099 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.947 |
HIA | 0.993 |
CACO-2 | -5.827 |
MDCK | 0.000313856 |
BBB | 0.473 |
PPB | 0.145849 |
VDSS | 0.306 |
FU | 0.62491 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.018 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.073 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.092 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.001 |
CL | 1.292 |
T12 | 0.458 |
hERG | 0.056 |
Ames | 0.102 |
ROA | 0.095 |
SkinSen | 0.012 |
Carcinogencity | 0.009 |
EI | 0.006 |
Respiratory | 0.022 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.874804 |