Chemoinformaics analysis of CYANIDIN 3-SOPHOROSIDE
Molecular Weight | 611.529 | nRot | 7 |
Heavy Atom Molecular Weight | 580.281 | nRig | 29 |
Exact Molecular Weight | 611.161 | nRing | 5 |
Solubility: LogS | -2.107 | nHRing | 3 |
Solubility: LogP | -1.066 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | 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 | 16 | No. of Arom Bond | 17 |
nHA | 15 | APOL | 78.5926 |
nHD | 11 | BPOL | 39.7794 |
QED | 0.104 |
Synth | 4.957 |
Natural Product Likeliness | 1.889 |
NR-PPAR-gamma | 0.839 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.924 |
HIA | 0.983 |
CACO-2 | -6.459 |
MDCK | 0.0000686 |
BBB | 0.387 |
PPB | 0.805215 |
VDSS | 0.702 |
FU | 0.263045 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.014 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.159 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.002 |
CL | 1.542 |
T12 | 0.696 |
hERG | 0.008 |
Ames | 0.543 |
ROA | 0.064 |
SkinSen | 0.036 |
Carcinogencity | 0.07 |
EI | 0.006 |
Respiratory | 0.014 |
NR-Aromatase | 0.931 |
Antiviral | Yes |
Prediction | 0.802834 |