Chemoinformaics analysis of Barbatoside A
Molecular Weight | 664.61 | nRot | 14 |
Heavy Atom Molecular Weight | 624.29 | nRig | 21 |
Exact Molecular Weight | 664.221 | nRing | 3 |
Solubility: LogS | -1.123 | nHRing | 2 |
Solubility: LogP | -1.488 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 1 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 18 | No. of Arom Bond | 6 |
nHA | 17 | APOL | 87.8677 |
nHD | 10 | BPOL | 52.2803 |
QED | 0.087 |
Synth | 5.087 |
Natural Product Likeliness | 1.293 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.992 |
HIA | 0.983 |
CACO-2 | -6.719 |
MDCK | 0.000126115 |
BBB | 0.272 |
PPB | 0.354497 |
VDSS | 0.329 |
FU | 0.431526 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.052 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.002 |
CL | 1.362 |
T12 | 0.94 |
hERG | 0.405 |
Ames | 0.083 |
ROA | 0 |
SkinSen | 0.027 |
Carcinogencity | 0.013 |
EI | 0.009 |
Respiratory | 0.004 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.607907 |