Chemoinformaics analysis of CYANIDIN-3-O-ALPHA-L-RHAMNOSIDE
Molecular Weight | 433.389 | nRot | 3 |
Heavy Atom Molecular Weight | 412.221 | nRig | 23 |
Exact Molecular Weight | 433.113 | nRing | 4 |
Solubility: LogS | -3.806 | nHRing | 2 |
Solubility: LogP | 1.379 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 10 | No. of Arom Bond | 17 |
nHA | 9 | APOL | 57.0927 |
nHD | 7 | BPOL | 26.2753 |
QED | 0.237 |
Synth | 4.261 |
Natural Product Likeliness | 2.119 |
NR-PPAR-gamma | 0.948 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.82 |
HIA | 0.583 |
CACO-2 | -6.244 |
MDCK | 0.00000531 |
BBB | 0.024 |
PPB | 0.914829 |
VDSS | 0.774 |
FU | 0.111895 |
CYP1A2-inh | 0.13 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.294 |
CYP2d6-inh | 0.066 |
CYP2d6-sub | 0.218 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.023 |
CL | 11.482 |
T12 | 0.834 |
hERG | 0.007 |
Ames | 0.785 |
ROA | 0.099 |
SkinSen | 0.204 |
Carcinogencity | 0.219 |
EI | 0.247 |
Respiratory | 0.06 |
NR-Aromatase | 0.94 |
Antiviral | Yes |
Prediction | 0.852528 |