Chemoinformaics analysis of amritoside
Molecular Weight | 626.476 | nRot | 6 |
Heavy Atom Molecular Weight | 600.268 | nRig | 33 |
Exact Molecular Weight | 626.112 | nRing | 6 |
Solubility: LogS | -4.536 | nHRing | 4 |
Solubility: LogP | -1.915 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | 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 | 16 |
No. of Oxygen atom | 18 | No. of Arom Bond | 19 |
nHA | 18 | APOL | 75.1926 |
nHD | 10 | BPOL | 38.2354 |
QED | 0.093 |
Synth | 5.371 |
Natural Product Likeliness | 1.339 |
NR-PPAR-gamma | 0.577 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.999 |
HIA | 0.977 |
CACO-2 | -6.503 |
MDCK | 0.000163978 |
BBB | 0.094 |
PPB | 0.675915 |
VDSS | 1.052 |
FU | 0.266424 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.015 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.054 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0 |
CL | 1.268 |
T12 | 0.421 |
hERG | 0 |
Ames | 0.69 |
ROA | 0.036 |
SkinSen | 0.045 |
Carcinogencity | 0.15 |
EI | 0.005 |
Respiratory | 0.007 |
NR-Aromatase | 0.631 |
Antiviral | Yes |
Prediction | 0.595163 |