Chemoinformaics analysis of 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOXAN-2-YL]OXY-4-HYDROXY-6-METHYLOXAN-2-YL]OXY-4-HYDROXY-6-METHYLOXAN-2-YL]OXY-14,16-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2H-FURAN-5-ONE
Molecular Weight | 780.949 | nRot | 7 |
Heavy Atom Molecular Weight | 716.437 | nRig | 43 |
Exact Molecular Weight | 780.43 | nRing | 8 |
Solubility: LogS | -3.689 | nHRing | 4 |
Solubility: LogP | 2.296 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 119 | No. of Aliphatic Hetero Cycles | 4 |
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 | 3 |
No. of Carbon atom | 41 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 122.373 |
nHD | 6 | BPOL | 77.2253 |
QED | 0.198 |
Synth | 6.21 |
Natural Product Likeliness | 1.897 |
NR-PPAR-gamma | 0.487 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.01 |
Pgp-sub | 0.03 |
HIA | 0.251 |
CACO-2 | -5.692 |
MDCK | 0.0000979 |
BBB | 0.077 |
PPB | 0.893458 |
VDSS | 0.526 |
FU | 0.0828978 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.766 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.564 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.075 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.167 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.538 |
CL | 20.047 |
T12 | 0.027 |
hERG | 0.315 |
Ames | 0.087 |
ROA | 0.998 |
SkinSen | 0.058 |
Carcinogencity | 0.089 |
EI | 0.003 |
Respiratory | 0.535 |
NR-Aromatase | 0.864 |
Antiviral | Yes |
Prediction | 0.859863 |