Chemoinformaics analysis of Schottenol glucoside
Molecular Weight | 576.859 | nRot | 9 |
Heavy Atom Molecular Weight | 516.379 | nRig | 26 |
Exact Molecular Weight | 576.439 | nRing | 5 |
Solubility: LogS | -4.712 | nHRing | 1 |
Solubility: LogP | 5.788 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 60 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 103.27 |
nHD | 4 | BPOL | 63.6644 |
QED | 0.257 |
Synth | 5.111 |
Natural Product Likeliness | 2.724 |
NR-PPAR-gamma | 0.012 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.218 |
Pgp-sub | 0.003 |
HIA | 0.051 |
CACO-2 | -4.813 |
MDCK | 0.0000408 |
BBB | 0.096 |
PPB | 0.986768 |
VDSS | 1.454 |
FU | 0.0111249 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.24 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.835 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.216 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.357 |
CYP3a4-inh | 0.138 |
CYP3a4-sub | 0.366 |
CL | 6.868 |
T12 | 0.015 |
hERG | 0.014 |
Ames | 0.046 |
ROA | 0.056 |
SkinSen | 0.018 |
Carcinogencity | 0.02 |
EI | 0.006 |
Respiratory | 0.818 |
NR-Aromatase | 0.065 |
Antiviral | No |
Prediction | 0.603637 |