Chemoinformaics analysis of Cucurbitoside C
Molecular Weight | 522.503 | nRot | 9 |
Heavy Atom Molecular Weight | 492.263 | nRig | 24 |
Exact Molecular Weight | 522.174 | nRing | 4 |
Solubility: LogS | -2.474 | nHRing | 2 |
Solubility: LogP | 0.177 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 25 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 71.3778 |
nHD | 6 | BPOL | 39.6442 |
QED | 0.214 |
Synth | 4.272 |
Natural Product Likeliness | 1.758 |
NR-PPAR-gamma | 0.055 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.294 |
HIA | 0.929 |
CACO-2 | -5.913 |
MDCK | 0.0000783 |
BBB | 0.402 |
PPB | 0.557369 |
VDSS | 0.461 |
FU | 0.239849 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.035 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.094 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.084 |
CL | 1.531 |
T12 | 0.383 |
hERG | 0.071 |
Ames | 0.094 |
ROA | 0.005 |
SkinSen | 0.033 |
Carcinogencity | 0.354 |
EI | 0.009 |
Respiratory | 0.003 |
NR-Aromatase | 0.907 |
Antiviral | Yes |
Prediction | 0.865621 |