Chemoinformaics analysis of CYANIDIN-3-O-(6-O-CIS-P-COUMAROYL-2-O-BETA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE-5-O-BETA-D-GLUCOPYRANOSIDE
Molecular Weight | 889.789 | nRot | 13 |
Heavy Atom Molecular Weight | 844.429 | nRig | 42 |
Exact Molecular Weight | 889.24 | nRing | 7 |
Solubility: LogS | -3.011 | nHRing | 4 |
Solubility: LogP | -0.357 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 3 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 41 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 22 | No. of Arom Bond | 23 |
nHA | 21 | APOL | 116.12 |
nHD | 13 | BPOL | 59.9003 |
QED | 0.031 |
Synth | 5.705 |
Natural Product Likeliness | 1.583 |
NR-PPAR-gamma | 0.968 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.992 |
HIA | 0.991 |
CACO-2 | -6.575 |
MDCK | 0.0000955 |
BBB | 0.302 |
PPB | 0.861669 |
VDSS | 0.415 |
FU | 0.15843 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.004 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.161 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.169 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.002 |
CL | 0.696 |
T12 | 0.442 |
hERG | 0.014 |
Ames | 0.25 |
ROA | 0.063 |
SkinSen | 0.026 |
Carcinogencity | 0.162 |
EI | 0.004 |
Respiratory | 0.003 |
NR-Aromatase | 0.91 |
Antiviral | Yes |
Prediction | 0.768185 |