Chemoinformaics analysis of Javanicinosides F
Molecular Weight | 720.765 | nRot | 7 |
Heavy Atom Molecular Weight | 672.381 | nRig | 39 |
Exact Molecular Weight | 720.299 | nRing | 7 |
Solubility: LogS | -4.273 | nHRing | 3 |
Solubility: LogP | 1.565 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 1 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 15 | No. of Arom Bond | 6 |
nHA | 15 | APOL | 104.156 |
nHD | 4 | BPOL | 64.6459 |
QED | 0.291 |
Synth | 5.733 |
Natural Product Likeliness | 2.201 |
NR-PPAR-gamma | 0.055 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.979 |
Pgp-sub | 0.992 |
HIA | 0.067 |
CACO-2 | -5.469 |
MDCK | 0.000194684 |
BBB | 0.047 |
PPB | 0.822829 |
VDSS | 0.853 |
FU | 0.0889515 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.278 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.77 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.098 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.66 |
CYP3a4-sub | 0.489 |
CL | 8.941 |
T12 | 0.074 |
hERG | 0.015 |
Ames | 0.12 |
ROA | 0.697 |
SkinSen | 0.005 |
Carcinogencity | 0.054 |
EI | 0.004 |
Respiratory | 0.07 |
NR-Aromatase | 0.604 |
Antiviral | Yes |
Prediction | 0.916939 |