Chemoinformaics analysis of [(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL] (4AR,5R,6AR,6AS,6BR,8AR,10S,12AR,14BS)-5-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-10-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATE
Molecular Weight | 796.992 | nRot | 6 |
Heavy Atom Molecular Weight | 728.448 | nRig | 6 |
Exact Molecular Weight | 796.461 | nRing | 7 |
Solubility: LogS | -3.203 | nHRing | 2 |
Solubility: LogP | 3.705 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 124 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | 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 | 14 | APOL | 126.71 |
nHD | 9 | BPOL | 76.0301 |
QED | 0.625 |
Synth | 2.003 |
Natural Product Likeliness | 0.155 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.338 |
Pgp-sub | 0.004 |
HIA | 0.02 |
CACO-2 | -4.604 |
MDCK | 0.00002 |
BBB | 0.674 |
PPB | 0.94616 |
VDSS | 3.617 |
FU | 0.0799211 |
CYP1A2-inh | 0.912 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.762 |
CYP2c19-sub | 0.791 |
CYP2c9-inh | 0.518 |
CYP2c9-sub | 0.873 |
CYP2d6-inh | 0.826 |
CYP2d6-sub | 0.892 |
CYP3a4-inh | 0.214 |
CYP3a4-sub | 0.556 |
CL | 9.741 |
T12 | 0.642 |
hERG | 0.015 |
Ames | 0.012 |
ROA | 0.159 |
SkinSen | 0.636 |
Carcinogencity | 0.068 |
EI | 0.989 |
Respiratory | 0.604 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.847189 |