Chemoinformaics analysis of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(10R,12S,13R,14R,17R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,6-bis(hydroxymethyl)oxane-3,5-diol
Molecular Weight | 785.025 | nRot | 11 |
Heavy Atom Molecular Weight | 712.449 | nRig | 33 |
Exact Molecular Weight | 784.497 | nRing | 6 |
Solubility: LogS | -3.845 | nHRing | 2 |
Solubility: LogP | 3.216 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 127 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 72 | 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 | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 128.575 |
nHD | 9 | BPOL | 79.1749 |
QED | 0.108 |
Synth | 5.952 |
Natural Product Likeliness | 2.564 |
NR-PPAR-gamma | 0.155 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.014 |
HIA | 0.887 |
CACO-2 | -5.5 |
MDCK | 0.0000887 |
BBB | 0.027 |
PPB | 0.883813 |
VDSS | 0.365 |
FU | 0.0694669 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.066 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.439 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.022 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.053 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.07 |
CL | 0.862 |
T12 | 0.541 |
hERG | 0.09 |
Ames | 0.041 |
ROA | 0.054 |
SkinSen | 0.393 |
Carcinogencity | 0.005 |
EI | 0.01 |
Respiratory | 0.646 |
NR-Aromatase | 0.682 |
Antiviral | Yes |
Prediction | 0.844196 |