Chemoinformaics analysis of CYANIDIN-3-GLUCOSYL-RUTINOSIDE
Molecular Weight | 757.671 | nRot | 9 |
Heavy Atom Molecular Weight | 716.343 | nRig | 35 |
Exact Molecular Weight | 757.219 | nRing | 6 |
Solubility: LogS | -1.375 | nHRing | 4 |
Solubility: LogP | -1.91 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 2 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 33 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 20 | No. of Arom Bond | 17 |
nHA | 19 | APOL | 98.4885 |
nHD | 13 | BPOL | 53.2835 |
QED | 0.077 |
Synth | 5.549 |
Natural Product Likeliness | 1.567 |
NR-PPAR-gamma | 0.95 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.981 |
HIA | 0.996 |
CACO-2 | -6.421 |
MDCK | 0.00010791 |
BBB | 0.289 |
PPB | 0.795358 |
VDSS | 0.379 |
FU | 0.310286 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.01 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.143 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.143 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0 |
CL | 0.551 |
T12 | 0.447 |
hERG | 0.009 |
Ames | 0.378 |
ROA | 0.057 |
SkinSen | 0.022 |
Carcinogencity | 0.103 |
EI | 0.006 |
Respiratory | 0.008 |
NR-Aromatase | 0.914 |
Antiviral | Yes |
Prediction | 0.768383 |