Chemoinformaics analysis of [(2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-ACETYLOXYPROPAN-2-YL)-2-HYDROXY-3,8,8,17,19-PENTAMETHYL-23,24-DIOXAHEPTACYCLO[19.2.1.01,18.03,17.04,14.07,12.012,14]TETRACOSAN-9-YL]OXY]-4,5-DIHYDROXYOXAN-3-YL] ACETATE
Molecular Weight | 704.898 | nRot | 5 |
Heavy Atom Molecular Weight | 644.418 | nRig | 38 |
Exact Molecular Weight | 704.414 | nRing | 8 |
Solubility: LogS | -3.475 | nHRing | 3 |
Solubility: LogP | 3.854 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 60 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 39 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 113.96 |
nHD | 3 | BPOL | 72.3444 |
QED | 0.278 |
Synth | 7.447 |
Natural Product Likeliness | 3.179 |
NR-PPAR-gamma | 0.069 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.99 |
Pgp-sub | 0.012 |
HIA | 0.142 |
CACO-2 | -5.34 |
MDCK | 0.0000346 |
BBB | 0.018 |
PPB | 0.912183 |
VDSS | 1.42 |
FU | 0.111179 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.149 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.534 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.022 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.254 |
CYP3a4-sub | 0.265 |
CL | 1.438 |
T12 | 0.013 |
hERG | 0.597 |
Ames | 0.077 |
ROA | 0.937 |
SkinSen | 0.018 |
Carcinogencity | 0.06 |
EI | 0.004 |
Respiratory | 0.978 |
NR-Aromatase | 0.84 |
Antiviral | Yes |
Prediction | 0.870063 |