Chemoinformaics analysis of Cucurbitoside G
Molecular Weight | 516.54 | nRot | 11 |
Heavy Atom Molecular Weight | 480.252 | nRig | 18 |
Exact Molecular Weight | 516.221 | nRing | 3 |
Solubility: LogS | -1.746 | nHRing | 2 |
Solubility: LogP | -0.133 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 73.7085 |
nHD | 6 | BPOL | 45.6635 |
QED | 0.187 |
Synth | 4.566 |
Natural Product Likeliness | 2.075 |
NR-PPAR-gamma | 0.055 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.9 |
HIA | 0.92 |
CACO-2 | -5.769 |
MDCK | 0.000227614 |
BBB | 0.284 |
PPB | 0.313658 |
VDSS | 0.412 |
FU | 0.468852 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.505 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.079 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.081 |
CL | 1.618 |
T12 | 0.298 |
hERG | 0.075 |
Ames | 0.128 |
ROA | 0.076 |
SkinSen | 0.032 |
Carcinogencity | 0.644 |
EI | 0.007 |
Respiratory | 0.009 |
NR-Aromatase | 0.903 |
Antiviral | Yes |
Prediction | 0.786789 |