Chemoinformaics analysis of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular Weight | 666.849 | nRot | 4 |
Heavy Atom Molecular Weight | 608.385 | nRig | 33 |
Exact Molecular Weight | 666.398 | nRing | 6 |
Solubility: LogS | -2.888 | nHRing | 1 |
Solubility: LogP | 1.978 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 105 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 107.616 |
nHD | 8 | BPOL | 62.526 |
QED | 0.16 |
Synth | 5.655 |
Natural Product Likeliness | 3.101 |
NR-PPAR-gamma | 0.334 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.069 |
Pgp-sub | 0.019 |
HIA | 0.941 |
CACO-2 | -5.46 |
MDCK | 0.000156307 |
BBB | 0.106 |
PPB | 0.85976 |
VDSS | 0.555 |
FU | 0.111042 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.39 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.699 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.091 |
CYP3a4-sub | 0.081 |
CL | 1.425 |
T12 | 0.048 |
hERG | 0.002 |
Ames | 0.11 |
ROA | 0.208 |
SkinSen | 0.003 |
Carcinogencity | 0.026 |
EI | 0.004 |
Respiratory | 0.903 |
NR-Aromatase | 0.905 |
Antiviral | Yes |
Prediction | 0.80829 |