Chemoinformaics analysis of BACOPASIDE I
Molecular Weight | 979.145 | nRot | 11 |
Heavy Atom Molecular Weight | 904.553 | nRig | 48 |
Exact Molecular Weight | 978.449 | nRing | 9 |
Solubility: LogS | -0.884 | nHRing | 5 |
Solubility: LogP | -0.168 | No. of Aliphatic Rings | 9 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 141 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 46 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 20 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 145.103 |
nHD | 9 | BPOL | 96.5173 |
QED | 0.076 |
Synth | 4.339 |
Natural Product Likeliness | 2.492 |
NR-PPAR-gamma | 0.634 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.665 |
Pgp-sub | 0.006 |
HIA | 0.996 |
CACO-2 | -5.745 |
MDCK | 0.000109223 |
BBB | 0.042 |
PPB | 0.802683 |
VDSS | 0.168 |
FU | 0.084224 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.28 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.106 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.021 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.08 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.008 |
CL | 0.791 |
T12 | 0.009 |
hERG | 0.013 |
Ames | 0.188 |
ROA | 0.726 |
SkinSen | 0.009 |
Carcinogencity | 0.055 |
EI | 0.002 |
Respiratory | 0.975 |
NR-Aromatase | 0.881 |
Antiviral | Yes |
Prediction | 0.856563 |