Chemoinformaics analysis of Javanicinosides B
Molecular Weight | 684.688 | nRot | 7 |
Heavy Atom Molecular Weight | 640.336 | nRig | 33 |
Exact Molecular Weight | 684.263 | nRing | 6 |
Solubility: LogS | -2.539 | nHRing | 3 |
Solubility: LogP | -0.201 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 95.6109 |
nHD | 6 | BPOL | 58.0291 |
QED | 0.092 |
Synth | 7.016 |
Natural Product Likeliness | 3.053 |
NR-PPAR-gamma | 0.853 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.194 |
Pgp-sub | 0.999 |
HIA | 0.968 |
CACO-2 | -5.864 |
MDCK | 0.000274945 |
BBB | 0.083 |
PPB | 0.356468 |
VDSS | 0.501 |
FU | 0.403238 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.12 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.31 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.073 |
CL | 1.488 |
T12 | 0.078 |
hERG | 0.001 |
Ames | 0.158 |
ROA | 0.917 |
SkinSen | 0.003 |
Carcinogencity | 0.048 |
EI | 0.004 |
Respiratory | 0.062 |
NR-Aromatase | 0.247 |
Antiviral | Yes |
Prediction | 0.844078 |