Chemoinformaics analysis of Kelampayoside B
Molecular Weight | 640.591 | nRot | 12 |
Heavy Atom Molecular Weight | 604.303 | nRig | 25 |
Exact Molecular Weight | 640.2 | nRing | 4 |
Solubility: LogS | -2.442 | nHRing | 2 |
Solubility: LogP | 0.994 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 16 | No. of Arom Bond | 12 |
nHA | 16 | APOL | 85.2665 |
nHD | 7 | BPOL | 50.8715 |
QED | 0.084 |
Synth | 4.687 |
Natural Product Likeliness | 1.819 |
NR-PPAR-gamma | 0.847 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.997 |
HIA | 0.873 |
CACO-2 | -6.613 |
MDCK | 0.0000395 |
BBB | 0.129 |
PPB | 0.919288 |
VDSS | 0.344 |
FU | 0.142418 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.173 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.224 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.212 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.058 |
CL | 1.771 |
T12 | 0.886 |
hERG | 0.303 |
Ames | 0.333 |
ROA | 0.036 |
SkinSen | 0.942 |
Carcinogencity | 0.129 |
EI | 0.016 |
Respiratory | 0.039 |
NR-Aromatase | 0.769 |
Antiviral | Yes |
Prediction | 0.748078 |