Chemoinformaics analysis of Helveticoside
Molecular Weight | 534.646 | nRot | 4 |
Heavy Atom Molecular Weight | 492.31 | nRig | 32 |
Exact Molecular Weight | 534.283 | nRing | 6 |
Solubility: LogS | -2.94 | nHRing | 2 |
Solubility: LogP | 0.985 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 83.6533 |
nHD | 4 | BPOL | 49.0787 |
QED | 0.29 |
Synth | 5.46 |
Natural Product Likeliness | 2.713 |
NR-PPAR-gamma | 0.964 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.017 |
Pgp-sub | 0.104 |
HIA | 0.748 |
CACO-2 | -5.555 |
MDCK | 0.0000121 |
BBB | 0.992 |
PPB | 0.731686 |
VDSS | 1.167 |
FU | 0.103392 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.925 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.357 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.211 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.309 |
CYP3a4-sub | 0.412 |
CL | 16.984 |
T12 | 0.067 |
hERG | 0.181 |
Ames | 0.136 |
ROA | 0.997 |
SkinSen | 0.346 |
Carcinogencity | 0.74 |
EI | 0.007 |
Respiratory | 0.795 |
NR-Aromatase | 0.905 |
Antiviral | Yes |
Prediction | 0.734813 |