Chemoinformaics analysis of Delphinidin
Molecular Weight | 338.699 | nRot | 1 |
Heavy Atom Molecular Weight | 327.611 | nRig | 17 |
Exact Molecular Weight | 338.019 | nRing | 3 |
Solubility: LogS | -3.457 | nHRing | 1 |
Solubility: LogP | 2.488 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | 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 | 7 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 40.1787 |
nHD | 6 | BPOL | 12.7713 |
QED | 0.301 |
Synth | 3.189 |
Natural Product Likeliness | 1.714 |
NR-PPAR-gamma | 0.934 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.017 |
HIA | 0.054 |
CACO-2 | -5.871 |
MDCK | 0.00000569 |
BBB | 0.01 |
PPB | 0.922022 |
VDSS | 0.649 |
FU | 0.086922 |
CYP1A2-inh | 0.495 |
CYP1A2-sub | 0.128 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.158 |
CYP2c9-sub | 0.298 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.204 |
CYP3a4-inh | 0.089 |
CYP3a4-sub | 0.037 |
CL | 14.752 |
T12 | 0.937 |
hERG | 0.153 |
Ames | 0.432 |
ROA | 0.033 |
SkinSen | 0.954 |
Carcinogencity | 0.04 |
EI | 0.94 |
Respiratory | 0.124 |
NR-Aromatase | 0.914 |
Antiviral | Yes |
Prediction | 0.721154 |