Chemoinformaics analysis of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-DIHYDROXY-2-[[(2R,4S,5R,13S,18S)-2-HYDROXY-4,5,9,9,13,20,20-HEPTAMETHYL-24-OXAHEXACYCLO[15.5.2.01,18.04,17.05,14.08,13]TETRACOS-15-EN-10-YL]OXY]-6-(HYDROXYMETHYL)OXAN-3-YL]OXY-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
Molecular Weight | 780.993 | nRot | 6 |
Heavy Atom Molecular Weight | 712.449 | nRig | 0 |
Exact Molecular Weight | 780.466 | nRing | 8 |
Solubility: LogS | -7.188 | nHRing | 3 |
Solubility: LogP | 10.702 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 42 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 125.908 |
nHD | 8 | BPOL | 76.8981 |
QED | 0.185 |
Synth | 2.352 |
Natural Product Likeliness | 0.458 |
NR-PPAR-gamma | 0.146 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.041 |
MDCK | 0.00000542 |
BBB | 0.014 |
PPB | 0.983415 |
VDSS | 2.85 |
FU | 0.0147877 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.161 |
CYP2c19-inh | 0.142 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.957 |
CYP2d6-inh | 0.358 |
CYP2d6-sub | 0.039 |
CYP3a4-inh | 0.212 |
CYP3a4-sub | 0.026 |
CL | 5.32 |
T12 | 0.025 |
hERG | 0.336 |
Ames | 0.005 |
ROA | 0.007 |
SkinSen | 0.965 |
Carcinogencity | 0.019 |
EI | 0.91 |
Respiratory | 0.204 |
NR-Aromatase | 0.11 |
Antiviral | Yes |
Prediction | 0.848004 |