Chemoinformaics analysis of Javanicinoside E
Molecular Weight | 720.809 | nRot | 8 |
Heavy Atom Molecular Weight | 668.393 | nRig | 34 |
Exact Molecular Weight | 720.336 | nRing | 6 |
Solubility: LogS | -3.093 | nHRing | 3 |
Solubility: LogP | 1.262 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 103 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 37 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 107.691 |
nHD | 4 | BPOL | 66.0548 |
QED | 0.129 |
Synth | 6.314 |
Natural Product Likeliness | 2.469 |
NR-PPAR-gamma | 0.84 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.339 |
Pgp-sub | 0.999 |
HIA | 0.956 |
CACO-2 | -5.727 |
MDCK | 0.0001061 |
BBB | 0.099 |
PPB | 0.814916 |
VDSS | 1.206 |
FU | 0.138129 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.117 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.548 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.083 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.354 |
CL | 4.933 |
T12 | 0.133 |
hERG | 0.005 |
Ames | 0.191 |
ROA | 0.919 |
SkinSen | 0.009 |
Carcinogencity | 0.025 |
EI | 0.003 |
Respiratory | 0.901 |
NR-Aromatase | 0.858 |
Antiviral | Yes |
Prediction | 0.865699 |