Chemoinformaics analysis of Nantenoside A
Molecular Weight | 430.409 | nRot | 7 |
Heavy Atom Molecular Weight | 408.233 | nRig | 21 |
Exact Molecular Weight | 430.126 | nRing | 3 |
Solubility: LogS | -3.404 | nHRing | 1 |
Solubility: LogP | 1.697 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 58.6274 |
nHD | 4 | BPOL | 29.0146 |
QED | 0.283 |
Synth | 3.731 |
Natural Product Likeliness | 1.738 |
NR-PPAR-gamma | 0.061 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.051 |
HIA | 0.83 |
CACO-2 | -6.185 |
MDCK | 0.0000298 |
BBB | 0.307 |
PPB | 0.956767 |
VDSS | 0.811 |
FU | 0.0213878 |
CYP1A2-inh | 0.334 |
CYP1A2-sub | 0.014 |
CYP2c19-inh | 0.19 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.15 |
CYP2c9-sub | 0.769 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.201 |
CYP3a4-inh | 0.078 |
CYP3a4-sub | 0.105 |
CL | 4.041 |
T12 | 0.676 |
hERG | 0.512 |
Ames | 0.097 |
ROA | 0.03 |
SkinSen | 0.923 |
Carcinogencity | 0.076 |
EI | 0.056 |
Respiratory | 0.087 |
NR-Aromatase | 0.595 |
Antiviral | Yes |
Prediction | 0.636118 |