Chemoinformaics analysis of CYANIDIN-3-RHAMNOGLUCOSIDE
Molecular Weight | 595.53 | nRot | 6 |
Heavy Atom Molecular Weight | 564.282 | nRig | 29 |
Exact Molecular Weight | 595.166 | nRing | 5 |
Solubility: LogS | -3.045 | nHRing | 3 |
Solubility: LogP | -0.602 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | 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 | 15 | No. of Arom Bond | 17 |
nHA | 14 | APOL | 77.7906 |
nHD | 10 | BPOL | 39.7794 |
QED | 0.124 |
Synth | 4.96 |
Natural Product Likeliness | 1.977 |
NR-PPAR-gamma | 0.949 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.965 |
HIA | 0.942 |
CACO-2 | -6.398 |
MDCK | 0.0000344 |
BBB | 0.195 |
PPB | 0.840568 |
VDSS | 0.706 |
FU | 0.22756 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.026 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.151 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.003 |
CL | 1.866 |
T12 | 0.565 |
hERG | 0.008 |
Ames | 0.671 |
ROA | 0.074 |
SkinSen | 0.048 |
Carcinogencity | 0.14 |
EI | 0.011 |
Respiratory | 0.022 |
NR-Aromatase | 0.934 |
Antiviral | Yes |
Prediction | 0.834314 |