Chemoinformaics analysis of rhamnoxanthin
Molecular Weight | 416.382 | nRot | 2 |
Heavy Atom Molecular Weight | 396.222 | nRig | 24 |
Exact Molecular Weight | 416.111 | nRing | 4 |
Solubility: LogS | -4.495 | nHRing | 1 |
Solubility: LogP | 3.052 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | 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 | 55.6239 |
nHD | 5 | BPOL | 25.2721 |
QED | 0.399 |
Synth | 3.907 |
Natural Product Likeliness | 1.787 |
NR-PPAR-gamma | 0.952 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.264 |
Pgp-sub | 0.791 |
HIA | 0.723 |
CACO-2 | -5.896 |
MDCK | 0.00000796 |
BBB | 0.021 |
PPB | 0.93995 |
VDSS | 0.734 |
FU | 0.0166389 |
CYP1A2-inh | 0.15 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.139 |
CYP2d6-inh | 0.124 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.147 |
CYP3a4-sub | 0.11 |
CL | 5.764 |
T12 | 0.112 |
hERG | 0.028 |
Ames | 0.897 |
ROA | 0.052 |
SkinSen | 0.054 |
Carcinogencity | 0.93 |
EI | 0.108 |
Respiratory | 0.055 |
NR-Aromatase | 0.35 |
Antiviral | Yes |
Prediction | 0.925883 |