Chemoinformaics analysis of Kanokoside D
Molecular Weight | 624.633 | nRot | 11 |
Heavy Atom Molecular Weight | 580.281 | nRig | 23 |
Exact Molecular Weight | 624.263 | nRing | 4 |
Solubility: LogS | -0.36 | nHRing | 3 |
Solubility: LogP | -2.208 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 87.2609 |
nHD | 9 | BPOL | 55.4251 |
QED | 0.099 |
Synth | 5.475 |
Natural Product Likeliness | 2.097 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.979 |
HIA | 0.984 |
CACO-2 | -6.25 |
MDCK | 0.000398907 |
BBB | 0.358 |
PPB | 0.191784 |
VDSS | 0.271 |
FU | 0.47443 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.015 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.062 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.022 |
CL | 1.039 |
T12 | 0.428 |
hERG | 0.026 |
Ames | 0.227 |
ROA | 0.249 |
SkinSen | 0.009 |
Carcinogencity | 0.904 |
EI | 0.004 |
Respiratory | 0.013 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.508843 |