Chemoinformaics analysis of (2S,3R,4S,5S,6R)-2-(3-HYDROXY-5-METHYLPHENOXY)-6-[[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXYMETHYL]OXANE-3,4,5-TRIOL
Molecular Weight | 418.395 | nRot | 5 |
Heavy Atom Molecular Weight | 392.187 | nRig | 16 |
Exact Molecular Weight | 418.148 | nRing | 3 |
Solubility: LogS | -2.555 | nHRing | 2 |
Solubility: LogP | 2.724 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 56.2186 |
nHD | 7 | BPOL | 33.0274 |
QED | 0.49 |
Synth | 4.518 |
Natural Product Likeliness | 2.425 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.002 |
HIA | 0.017 |
CACO-2 | -4.505 |
MDCK | 0.0000219 |
BBB | 0.99 |
PPB | 0.819097 |
VDSS | 0.988 |
FU | 0.179619 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.149 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.582 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.607 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.355 |
CYP3a4-inh | 0.533 |
CYP3a4-sub | 0.413 |
CL | 16.335 |
T12 | 0.513 |
hERG | 0.011 |
Ames | 0.01 |
ROA | 0.426 |
SkinSen | 0.106 |
Carcinogencity | 0.747 |
EI | 0.089 |
Respiratory | 0.044 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.591509 |