Chemoinformaics analysis of Javanicinosides H
Molecular Weight | 722.737 | nRot | 6 |
Heavy Atom Molecular Weight | 676.369 | nRig | 39 |
Exact Molecular Weight | 722.279 | nRing | 7 |
Solubility: LogS | -3.144 | nHRing | 3 |
Solubility: LogP | 0.596 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 1 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 16 | No. of Arom Bond | 6 |
nHA | 16 | APOL | 101.954 |
nHD | 6 | BPOL | 60.9035 |
QED | 0.204 |
Synth | 5.713 |
Natural Product Likeliness | 2.38 |
NR-PPAR-gamma | 0.176 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.75 |
Pgp-sub | 0.993 |
HIA | 0.689 |
CACO-2 | -5.764 |
MDCK | 0.000219842 |
BBB | 0.056 |
PPB | 0.599877 |
VDSS | 0.594 |
FU | 0.402493 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.101 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.501 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.148 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.379 |
CYP3a4-sub | 0.142 |
CL | 1.901 |
T12 | 0.093 |
hERG | 0.013 |
Ames | 0.219 |
ROA | 0.631 |
SkinSen | 0.004 |
Carcinogencity | 0.08 |
EI | 0.003 |
Respiratory | 0.055 |
NR-Aromatase | 0.155 |
Antiviral | Yes |
Prediction | 0.898698 |