Chemoinformaics analysis of (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-DIHYDROXY-17-[(2S,5R)-5-(2-HYDROXYPROPAN-2-YL)-2-METHYLOXOLAN-2-YL]-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-YL]OXY]-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
Molecular Weight | 654.882 | nRot | 5 |
Heavy Atom Molecular Weight | 592.386 | nRig | 14 |
Exact Molecular Weight | 654.434 | nRing | 6 |
Solubility: LogS | -3.258 | nHRing | 2 |
Solubility: LogP | 3.527 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 36 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 109.481 |
nHD | 7 | BPOL | 67.4068 |
QED | 0.594 |
Synth | 2.26 |
Natural Product Likeliness | 0.76 |
NR-PPAR-gamma | 0.839 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.022 |
HIA | 0.01 |
CACO-2 | -4.899 |
MDCK | 0.0000123 |
BBB | 0.062 |
PPB | 1.00225 |
VDSS | 0.481 |
FU | 0.00723456 |
CYP1A2-inh | 0.969 |
CYP1A2-sub | 0.713 |
CYP2c19-inh | 0.622 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.699 |
CYP2c9-sub | 0.94 |
CYP2d6-inh | 0.646 |
CYP2d6-sub | 0.878 |
CYP3a4-inh | 0.866 |
CYP3a4-sub | 0.173 |
CL | 12.453 |
T12 | 0.85 |
hERG | 0.099 |
Ames | 0.842 |
ROA | 0.736 |
SkinSen | 0.947 |
Carcinogencity | 0.563 |
EI | 0.966 |
Respiratory | 0.544 |
NR-Aromatase | 0.78 |
Antiviral | Yes |
Prediction | 0.741875 |