Chemoinformaics analysis of (2S,3S,4S,5R,6R)-6-[[(3S,4AR,6AR,6BS,8R,8AR,12AS,14AR,14BR)-8-HYDROXY-4,4,6A,6B,11,11,14B-HEPTAMETHYL-8A-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXYCARBONYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID
Molecular Weight | 780.949 | nRot | 5 |
Heavy Atom Molecular Weight | 716.437 | nRig | 17 |
Exact Molecular Weight | 780.43 | nRing | 7 |
Solubility: LogS | -3.921 | nHRing | 2 |
Solubility: LogP | 2.661 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 119 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 41 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 122.373 |
nHD | 8 | BPOL | 72.8852 |
QED | 0.266 |
Synth | 2.851 |
Natural Product Likeliness | 1.418 |
NR-PPAR-gamma | 0.915 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.872 |
CACO-2 | -5.581 |
MDCK | 0.000004 |
BBB | 0.003 |
PPB | 0.947441 |
VDSS | 0.533 |
FU | 0.07742 |
CYP1A2-inh | 0.953 |
CYP1A2-sub | 0.112 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.456 |
CYP2c9-sub | 0.421 |
CYP2d6-inh | 0.074 |
CYP2d6-sub | 0.164 |
CYP3a4-inh | 0.115 |
CYP3a4-sub | 0.022 |
CL | 7.044 |
T12 | 0.906 |
hERG | 0.015 |
Ames | 0.428 |
ROA | 0.014 |
SkinSen | 0.94 |
Carcinogencity | 0.031 |
EI | 0.924 |
Respiratory | 0.728 |
NR-Aromatase | 0.149 |
Antiviral | Yes |
Prediction | 0.851487 |