Chemoinformaics analysis of Barbatoside B
Molecular Weight | 824.782 | nRot | 18 |
Heavy Atom Molecular Weight | 776.398 | nRig | 29 |
Exact Molecular Weight | 824.274 | nRing | 4 |
Solubility: LogS | -3.234 | nHRing | 2 |
Solubility: LogP | 0.087 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 106 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 2 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 38 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 20 | No. of Arom Bond | 12 |
nHA | 19 | APOL | 111.506 |
nHD | 9 | BPOL | 64.6459 |
QED | 0.063 |
Synth | 5.339 |
Natural Product Likeliness | 1.263 |
NR-PPAR-gamma | 0.058 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.997 |
HIA | 0.979 |
CACO-2 | -6.398 |
MDCK | 0.0000679 |
BBB | 0.176 |
PPB | 0.732016 |
VDSS | 0.389 |
FU | 0.184868 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.04 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.069 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.11 |
CYP3a4-sub | 0.014 |
CL | 1.955 |
T12 | 0.958 |
hERG | 0.196 |
Ames | 0.079 |
ROA | 0.003 |
SkinSen | 0.032 |
Carcinogencity | 0.047 |
EI | 0.007 |
Respiratory | 0.003 |
NR-Aromatase | 0.081 |
Antiviral | Yes |
Prediction | 0.789242 |