Chemoinformaics analysis of Cyanidin-3-O-(-6?-succinyl glucoside)
Molecular Weight | 549.461 | nRot | 8 |
Heavy Atom Molecular Weight | 524.261 | nRig | 25 |
Exact Molecular Weight | 549.124 | nRing | 4 |
Solubility: LogS | -3.576 | nHRing | 2 |
Solubility: LogP | 0.709 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 14 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 69.6478 |
nHD | 8 | BPOL | 33.7602 |
QED | 0.11 |
Synth | 4.355 |
Natural Product Likeliness | 1.784 |
NR-PPAR-gamma | 0.958 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.957 |
HIA | 0.805 |
CACO-2 | -6.457 |
MDCK | 0.0000168 |
BBB | 0.041 |
PPB | 0.856489 |
VDSS | 0.649 |
FU | 0.153468 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.019 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.201 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.154 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.003 |
CL | 8.753 |
T12 | 0.956 |
hERG | 0.019 |
Ames | 0.681 |
ROA | 0.048 |
SkinSen | 0.051 |
Carcinogencity | 0.105 |
EI | 0.02 |
Respiratory | 0.018 |
NR-Aromatase | 0.411 |
Antiviral | Yes |
Prediction | 0.806475 |