Chemoinformaics analysis of Cucurbitacin O
Molecular Weight | 518.691 | nRot | 4 |
Heavy Atom Molecular Weight | 472.323 | nRig | 23 |
Exact Molecular Weight | 518.324 | nRing | 4 |
Solubility: LogS | -4.005 | nHRing | 0 |
Solubility: LogP | 2.043 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 86.3865 |
nHD | 5 | BPOL | 47.8835 |
QED | 0.285 |
Synth | 5.381 |
Natural Product Likeliness | 3.174 |
NR-PPAR-gamma | 0.093 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.397 |
Pgp-sub | 0.088 |
HIA | 0.754 |
CACO-2 | -4.965 |
MDCK | 0.0000194 |
BBB | 0.972 |
PPB | 0.741095 |
VDSS | 0.7 |
FU | 0.17083 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.162 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.836 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.448 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.085 |
CYP3a4-inh | 0.626 |
CYP3a4-sub | 0.38 |
CL | 4.424 |
T12 | 0.099 |
hERG | 0.005 |
Ames | 0.034 |
ROA | 0.734 |
SkinSen | 0.016 |
Carcinogencity | 0.777 |
EI | 0.006 |
Respiratory | 0.944 |
NR-Aromatase | 0.874 |
Antiviral | Yes |
Prediction | 0.695828 |