Chemoinformaics analysis of Delphidin-3-O-sambubioside
Molecular Weight | 597.502 | nRot | 6 |
Heavy Atom Molecular Weight | 568.27 | nRig | 29 |
Exact Molecular Weight | 597.145 | nRing | 5 |
Solubility: LogS | -2.043 | nHRing | 3 |
Solubility: LogP | -0.911 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 16 | No. of Arom Bond | 17 |
nHA | 15 | APOL | 75.589 |
nHD | 11 | BPOL | 37.773 |
QED | 0.115 |
Synth | 5.011 |
Natural Product Likeliness | 2.143 |
NR-PPAR-gamma | 0.949 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.956 |
HIA | 0.981 |
CACO-2 | -6.499 |
MDCK | 0.0000295 |
BBB | 0.234 |
PPB | 0.827402 |
VDSS | 0.769 |
FU | 0.247631 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.014 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.136 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.002 |
CL | 1.358 |
T12 | 0.795 |
hERG | 0.027 |
Ames | 0.617 |
ROA | 0.027 |
SkinSen | 0.242 |
Carcinogencity | 0.05 |
EI | 0.01 |
Respiratory | 0.019 |
NR-Aromatase | 0.913 |
Antiviral | Yes |
Prediction | 0.764501 |