Chemoinformaics analysis of (3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-DIHYDROXY-2-(HYDROXYMETHYL)-6-[[(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(2S,9R,10S)-2-HYDROXY-9-(HYDROXYMETHYL)-4,5,9,13,20,20-HEXAMETHYL-24-OXAHEXACYCLO[15.5.2.01,18.04,17.05,14.08,13]TETRACOS-15-EN-10-YL]OXY]OXAN-2-YL]METHOXY]OXAN-3-YL]OXY-6-METHYLOXANE-3,4,5-TRIOL
Molecular Weight | 943.134 | nRot | 9 |
Heavy Atom Molecular Weight | 864.51 | nRig | 47 |
Exact Molecular Weight | 942.519 | nRing | 9 |
Solubility: LogS | -2.33 | nHRing | 4 |
Solubility: LogP | 0.305 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 144 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 66 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 48 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 146.606 |
nHD | 11 | BPOL | 90.4021 |
QED | 0.104 |
Synth | 7.704 |
Natural Product Likeliness | 2.72 |
NR-PPAR-gamma | 0.576 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.039 |
Pgp-sub | 0.02 |
HIA | 0.994 |
CACO-2 | -5.705 |
MDCK | 0.000114636 |
BBB | 0.075 |
PPB | 0.49477 |
VDSS | -0.012 |
FU | 0.216019 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.328 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.411 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.017 |
CL | 0.505 |
T12 | 0.029 |
hERG | 0.013 |
Ames | 0.093 |
ROA | 0.359 |
SkinSen | 0.001 |
Carcinogencity | 0.024 |
EI | 0.001 |
Respiratory | 0.867 |
NR-Aromatase | 0.873 |
Antiviral | Yes |
Prediction | 0.862809 |