Chemoinformaics analysis of Delphinidin 3-glucoside
Molecular Weight | 465.387 | nRot | 4 |
Heavy Atom Molecular Weight | 444.219 | nRig | 12 |
Exact Molecular Weight | 465.103 | nRing | 4 |
Solubility: LogS | -1.794 | nHRing | 2 |
Solubility: LogP | 0.851 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | 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 | 12 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 58.6967 |
nHD | 9 | BPOL | 26.2753 |
QED | 0.851 |
Synth | 2.363 |
Natural Product Likeliness | 0.654 |
NR-PPAR-gamma | 0.833 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.003 |
HIA | 0.015 |
CACO-2 | -4.873 |
MDCK | 0.0000195 |
BBB | 0.983 |
PPB | 0.683288 |
VDSS | 1.184 |
FU | 0.218548 |
CYP1A2-inh | 0.878 |
CYP1A2-sub | 0.971 |
CYP2c19-inh | 0.184 |
CYP2c19-sub | 0.849 |
CYP2c9-inh | 0.119 |
CYP2c9-sub | 0.773 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.624 |
CYP3a4-inh | 0.108 |
CYP3a4-sub | 0.361 |
CL | 8.294 |
T12 | 0.809 |
hERG | 0.017 |
Ames | 0.495 |
ROA | 0.492 |
SkinSen | 0.351 |
Carcinogencity | 0.105 |
EI | 0.329 |
Respiratory | 0.496 |
NR-Aromatase | 0.489 |
Antiviral | Yes |
Prediction | 0.822317 |