Chemoinformaics analysis of Obetrioside B
Molecular Weight | 917.008 | nRot | 11 |
Heavy Atom Molecular Weight | 848.464 | nRig | 44 |
Exact Molecular Weight | 916.43 | nRing | 8 |
Solubility: LogS | -2.729 | nHRing | 4 |
Solubility: LogP | 1.126 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 132 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 0 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 44 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 20 | No. of Arom Bond | 0 |
nHA | 20 | APOL | 134.862 |
nHD | 9 | BPOL | 85.5781 |
QED | 0.097 |
Synth | 6.365 |
Natural Product Likeliness | 2.215 |
NR-PPAR-gamma | 0.31 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 1 |
HIA | 0.996 |
CACO-2 | -6.651 |
MDCK | 0.000251727 |
BBB | 0.115 |
PPB | 0.649593 |
VDSS | 0.101 |
FU | 0.146395 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.082 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.004 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.067 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.058 |
CL | 0.695 |
T12 | 0.762 |
hERG | 0.47 |
Ames | 0.077 |
ROA | 0.402 |
SkinSen | 0.8 |
Carcinogencity | 0.071 |
EI | 0.007 |
Respiratory | 0.951 |
NR-Aromatase | 0.805 |
Antiviral | Yes |
Prediction | 0.833092 |