Chemoinformaics analysis of Pongamoside A-B-C-D
Molecular Weight | 440.404 | nRot | 4 |
Heavy Atom Molecular Weight | 420.244 | nRig | 28 |
Exact Molecular Weight | 440.111 | nRing | 5 |
Solubility: LogS | -3.925 | nHRing | 3 |
Solubility: LogP | 1.989 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 19 |
No. of Oxygen atom | 9 | No. of Arom Bond | 21 |
nHA | 9 | APOL | 58.9639 |
nHD | 4 | BPOL | 27.8761 |
QED | 0.37 |
Synth | 3.886 |
Natural Product Likeliness | 1.483 |
NR-PPAR-gamma | 0.523 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.198 |
HIA | 0.79 |
CACO-2 | -5.466 |
MDCK | 0.0000458 |
BBB | 0.175 |
PPB | 0.785309 |
VDSS | 1.327 |
FU | 0.123373 |
CYP1A2-inh | 0.107 |
CYP1A2-sub | 0.065 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.571 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.581 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.072 |
CL | 2.12 |
T12 | 0.181 |
hERG | 0.02 |
Ames | 0.442 |
ROA | 0.553 |
SkinSen | 0.043 |
Carcinogencity | 0.938 |
EI | 0.01 |
Respiratory | 0.112 |
NR-Aromatase | 0.933 |
Antiviral | Yes |
Prediction | 0.653679 |