Chemoinformaics analysis of CYANIDIN-3-SAMBUBIOSIDE
Molecular Weight | 616.956 | nRot | 6 |
Heavy Atom Molecular Weight | 587.724 | nRig | 29 |
Exact Molecular Weight | 616.12 | nRing | 5 |
Solubility: LogS | -2.709 | nHRing | 3 |
Solubility: LogP | -0.726 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | 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 | 76.967 |
nHD | 10 | BPOL | 37.773 |
QED | 0.122 |
Synth | 4.912 |
Natural Product Likeliness | 2.169 |
NR-PPAR-gamma | 0.935 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.941 |
HIA | 0.969 |
CACO-2 | -6.426 |
MDCK | 0.0000313 |
BBB | 0.312 |
PPB | 0.830299 |
VDSS | 0.712 |
FU | 0.25203 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.018 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.096 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.165 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.003 |
CL | 1.458 |
T12 | 0.643 |
hERG | 0.008 |
Ames | 0.635 |
ROA | 0.062 |
SkinSen | 0.046 |
Carcinogencity | 0.116 |
EI | 0.014 |
Respiratory | 0.017 |
NR-Aromatase | 0.934 |
Antiviral | Yes |
Prediction | 0.558753 |