Chemoinformaics analysis of Javanicinosides I
Molecular Weight | 542.622 | nRot | 5 |
Heavy Atom Molecular Weight | 500.286 | nRig | 27 |
Exact Molecular Weight | 542.273 | nRing | 5 |
Solubility: LogS | -2.045 | nHRing | 2 |
Solubility: LogP | -0.444 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 81.9173 |
nHD | 5 | BPOL | 51.6827 |
QED | 0.31 |
Synth | 5.695 |
Natural Product Likeliness | 2.76 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.104 |
Pgp-sub | 0.86 |
HIA | 0.897 |
CACO-2 | -5.07 |
MDCK | 0.000110065 |
BBB | 0.174 |
PPB | 0.312734 |
VDSS | 0.591 |
FU | 0.38325 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.62 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.822 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.063 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.181 |
CL | 1.754 |
T12 | 0.115 |
hERG | 0.037 |
Ames | 0.14 |
ROA | 0.171 |
SkinSen | 0.022 |
Carcinogencity | 0.021 |
EI | 0.004 |
Respiratory | 0.462 |
NR-Aromatase | 0.064 |
Antiviral | Yes |
Prediction | 0.729976 |