Chemoinformaics analysis of Javanicinosides K
Molecular Weight | 586.631 | nRot | 5 |
Heavy Atom Molecular Weight | 544.295 | nRig | 28 |
Exact Molecular Weight | 586.263 | nRing | 5 |
Solubility: LogS | -1.648 | nHRing | 2 |
Solubility: LogP | -0.748 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | 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 | 28 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 85.1913 |
nHD | 6 | BPOL | 52.5507 |
QED | 0.209 |
Synth | 5.677 |
Natural Product Likeliness | 2.876 |
NR-PPAR-gamma | 0.037 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.542 |
Pgp-sub | 0.974 |
HIA | 0.974 |
CACO-2 | -5.419 |
MDCK | 0.000193932 |
BBB | 0.12 |
PPB | 0.251613 |
VDSS | 0.434 |
FU | 0.513904 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.236 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.647 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.098 |
CL | 1.131 |
T12 | 0.146 |
hERG | 0.031 |
Ames | 0.378 |
ROA | 0.156 |
SkinSen | 0.016 |
Carcinogencity | 0.033 |
EI | 0.004 |
Respiratory | 0.075 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.732555 |