Chemoinformaics analysis of Nelumboside
Molecular Weight | 640.503 | nRot | 7 |
Heavy Atom Molecular Weight | 612.279 | nRig | 25 |
Exact Molecular Weight | 640.128 | nRing | 5 |
Solubility: LogS | -4.073 | nHRing | 3 |
Solubility: LogP | 1.128 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 2 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 18 | No. of Arom Bond | 17 |
nHA | 17 | APOL | 78.1962 |
nHD | 11 | BPOL | 38.5058 |
QED | 0.292 |
Synth | 3.94 |
Natural Product Likeliness | 1.675 |
NR-PPAR-gamma | 0.958 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.913 |
HIA | 0.843 |
CACO-2 | -6.431 |
MDCK | 0.0000428 |
BBB | 0.043 |
PPB | 0.813831 |
VDSS | 0.571 |
FU | 0.132623 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.431 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.187 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.005 |
CL | 1.139 |
T12 | 0.81 |
hERG | 0.014 |
Ames | 0.071 |
ROA | 0.034 |
SkinSen | 0.031 |
Carcinogencity | 0.331 |
EI | 0.009 |
Respiratory | 0.074 |
NR-Aromatase | 0.805 |
Antiviral | Yes |
Prediction | 0.750665 |