Chemoinformaics analysis of cyanin and cyanidin chorides
Molecular Weight | 322.7 | nRot | 1 |
Heavy Atom Molecular Weight | 311.612 | nRig | 17 |
Exact Molecular Weight | 322.024 | nRing | 3 |
Solubility: LogS | -3.432 | nHRing | 1 |
Solubility: LogP | 2.895 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 39.3767 |
nHD | 5 | BPOL | 12.7713 |
QED | 0.347 |
Synth | 3.038 |
Natural Product Likeliness | 1.745 |
NR-PPAR-gamma | 0.837 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.022 |
HIA | 0.028 |
CACO-2 | -5.344 |
MDCK | 0.00000713 |
BBB | 0.011 |
PPB | 0.954309 |
VDSS | 0.609 |
FU | 0.056275 |
CYP1A2-inh | 0.735 |
CYP1A2-sub | 0.186 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.168 |
CYP2c9-sub | 0.616 |
CYP2d6-inh | 0.146 |
CYP2d6-sub | 0.265 |
CYP3a4-inh | 0.174 |
CYP3a4-sub | 0.065 |
CL | 15.311 |
T12 | 0.928 |
hERG | 0.085 |
Ames | 0.607 |
ROA | 0.096 |
SkinSen | 0.941 |
Carcinogencity | 0.069 |
EI | 0.949 |
Respiratory | 0.126 |
NR-Aromatase | 0.928 |
Antiviral | Yes |
Prediction | 0.69482 |