Chemoinformaics analysis of Dregeoside Aa1
Molecular Weight | 246.218 | nRot | 2 |
Heavy Atom Molecular Weight | 236.138 | nRig | 16 |
Exact Molecular Weight | 246.053 | nRing | 3 |
Solubility: LogS | -2.849 | nHRing | 2 |
Solubility: LogP | 1.707 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 5 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 32.3879 |
nHD | 1 | BPOL | 16.1081 |
QED | 0.749 |
Synth | 2.753 |
Natural Product Likeliness | 1.468 |
NR-PPAR-gamma | 0.557 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.918 |
HIA | 0.013 |
CACO-2 | -4.846 |
MDCK | 0.0000184 |
BBB | 0.139 |
PPB | 0.813908 |
VDSS | 0.772 |
FU | 0.198745 |
CYP1A2-inh | 0.983 |
CYP1A2-sub | 0.897 |
CYP2c19-inh | 0.336 |
CYP2c19-sub | 0.221 |
CYP2c9-inh | 0.279 |
CYP2c9-sub | 0.834 |
CYP2d6-inh | 0.342 |
CYP2d6-sub | 0.727 |
CYP3a4-inh | 0.189 |
CYP3a4-sub | 0.208 |
CL | 7.204 |
T12 | 0.72 |
hERG | 0.088 |
Ames | 0.067 |
ROA | 0.191 |
SkinSen | 0.654 |
Carcinogencity | 0.409 |
EI | 0.343 |
Respiratory | 0.288 |
NR-Aromatase | 0.641 |
Antiviral | Yes |
Prediction | 0.665966 |