Chemoinformaics analysis of Pongamoside B
Molecular Weight | 470.43 | nRot | 5 |
Heavy Atom Molecular Weight | 448.254 | nRig | 28 |
Exact Molecular Weight | 470.121 | nRing | 5 |
Solubility: LogS | -4.057 | nHRing | 3 |
Solubility: LogP | 1.823 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 19 |
No. of Oxygen atom | 10 | No. of Arom Bond | 21 |
nHA | 10 | APOL | 62.7694 |
nHD | 4 | BPOL | 31.6186 |
QED | 0.337 |
Synth | 4.002 |
Natural Product Likeliness | 1.565 |
NR-PPAR-gamma | 0.58 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.633 |
HIA | 0.803 |
CACO-2 | -5.707 |
MDCK | 0.0000575 |
BBB | 0.235 |
PPB | 0.697505 |
VDSS | 0.952 |
FU | 0.1929 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.106 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.429 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.366 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.067 |
CL | 5.021 |
T12 | 0.288 |
hERG | 0.014 |
Ames | 0.607 |
ROA | 0.191 |
SkinSen | 0.039 |
Carcinogencity | 0.947 |
EI | 0.006 |
Respiratory | 0.348 |
NR-Aromatase | 0.917 |
Antiviral | Yes |
Prediction | 0.753579 |