Chemoinformaics analysis of (5R,8R,9S,10S,13R,14R,17S)-3-[(2R,3R,4R,5S,6R)-3,4-DIHYDROXY-6-(HYDROXYMETHYL)-5-[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYOXAN-2-YL]OXYOXAN-2-YL]OXY-10-(HYDROXYMETHYL)-17-[(2S)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL]-4,4,8,14-TETRAMETHYL-1,2,3,5,6,7,9,11,12,13,15,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-16-ONE
Molecular Weight | 768.982 | nRot | 10 |
Heavy Atom Molecular Weight | 700.438 | nRig | 37 |
Exact Molecular Weight | 768.466 | nRing | 6 |
Solubility: LogS | -6.115 | nHRing | 2 |
Solubility: LogP | 6.696 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 122 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | 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 | 41 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 124.238 |
nHD | 8 | BPOL | 76.0301 |
QED | 0.129 |
Synth | 3.739 |
Natural Product Likeliness | 0.842 |
NR-PPAR-gamma | 0.022 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.249 |
HIA | 0.01 |
CACO-2 | -6.124 |
MDCK | 0.0000306 |
BBB | 0.041 |
PPB | 0.480691 |
VDSS | 0.795 |
FU | 0.251436 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.989 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.971 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.912 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.973 |
CYP3a4-inh | 0.167 |
CYP3a4-sub | 0.954 |
CL | 8.112 |
T12 | 0.224 |
hERG | 0.659 |
Ames | 0.085 |
ROA | 0.442 |
SkinSen | 0.95 |
Carcinogencity | 0.017 |
EI | 0.007 |
Respiratory | 0.662 |
NR-Aromatase | 0.627 |
Antiviral | Yes |
Prediction | 0.855748 |