Chemoinformaics analysis of Neritaloside
Molecular Weight | 589.751 | nRot | 2 |
Heavy Atom Molecular Weight | 546.407 | nRig | 41 |
Exact Molecular Weight | 589.271 | nRing | 8 |
Solubility: LogS | -3.448 | nHRing | 4 |
Solubility: LogP | 2.262 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 31 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 90.8581 |
nHD | 3 | BPOL | 54.8479 |
QED | 0.3 |
Synth | 6.538 |
Natural Product Likeliness | 2.677 |
NR-PPAR-gamma | 0.476 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.014 |
Pgp-sub | 0.006 |
HIA | 0.817 |
CACO-2 | -5.341 |
MDCK | 0.0000213 |
BBB | 0.998 |
PPB | 0.651855 |
VDSS | 1.45 |
FU | 0.18142 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.961 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.546 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.108 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.295 |
CYP3a4-inh | 0.828 |
CYP3a4-sub | 0.923 |
CL | 15.61 |
T12 | 0.033 |
hERG | 0.461 |
Ames | 0.311 |
ROA | 0.942 |
SkinSen | 0.281 |
Carcinogencity | 0.685 |
EI | 0.004 |
Respiratory | 0.902 |
NR-Aromatase | 0.944 |
Antiviral | Yes |
Prediction | 0.820899 |