Chemoinformaics analysis of (2r,3r,4s,5s,6r)-2-[[(1r,3r,4r,7r,9s,10r,13s,14r)-3,14-dihydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight | 484.63 | nRot | 3 |
Heavy Atom Molecular Weight | 440.278 | nRig | 25 |
Exact Molecular Weight | 484.304 | nRing | 5 |
Solubility: LogS | -3.138 | nHRing | 1 |
Solubility: LogP | 1.803 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 79.1749 |
nHD | 6 | BPOL | 47.6131 |
QED | 0.325 |
Synth | 6.367 |
Natural Product Likeliness | 3.089 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.136 |
HIA | 0.847 |
CACO-2 | -5.712 |
MDCK | 0.0000186 |
BBB | 0.023 |
PPB | 0.68977 |
VDSS | 0.6 |
FU | 0.235093 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.292 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.739 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.105 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.087 |
CYP3a4-inh | 0.25 |
CYP3a4-sub | 0.073 |
CL | 1.061 |
T12 | 0.624 |
hERG | 0.134 |
Ames | 0.438 |
ROA | 0.031 |
SkinSen | 0.596 |
Carcinogencity | 0.039 |
EI | 0.019 |
Respiratory | 0.948 |
NR-Aromatase | 0.346 |
Antiviral | Yes |
Prediction | 0.789464 |