Chemoinformaics analysis of Cucurbitoside B
Molecular Weight | 552.529 | nRot | 10 |
Heavy Atom Molecular Weight | 520.273 | nRig | 24 |
Exact Molecular Weight | 552.184 | nRing | 4 |
Solubility: LogS | -2.353 | nHRing | 2 |
Solubility: LogP | -0.249 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 13 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 75.1834 |
nHD | 7 | BPOL | 41.6506 |
QED | 0.167 |
Synth | 4.39 |
Natural Product Likeliness | 1.801 |
NR-PPAR-gamma | 0.086 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.539 |
HIA | 0.975 |
CACO-2 | -6.336 |
MDCK | 0.0000641 |
BBB | 0.385 |
PPB | 0.745045 |
VDSS | 0.409 |
FU | 0.252331 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.102 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.069 |
CL | 1.523 |
T12 | 0.413 |
hERG | 0.083 |
Ames | 0.107 |
ROA | 0.026 |
SkinSen | 0.033 |
Carcinogencity | 0.675 |
EI | 0.008 |
Respiratory | 0.004 |
NR-Aromatase | 0.929 |
Antiviral | Yes |
Prediction | 0.912546 |