Chemoinformaics analysis of granatin A
Molecular Weight | 784.544 | nRot | 0 |
Heavy Atom Molecular Weight | 760.352 | nRig | 51 |
Exact Molecular Weight | 784.076 | nRing | 8 |
Solubility: LogS | -2.403 | nHRing | 4 |
Solubility: LogP | 1.055 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 3 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 22 | No. of Arom Bond | 18 |
nHA | 22 | APOL | 90.427 |
nHD | 12 | BPOL | 37.097 |
QED | 0.051 |
Synth | 7.291 |
Natural Product Likeliness | 1.654 |
NR-PPAR-gamma | 0.122 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.627 |
Pgp-sub | 0.198 |
HIA | 0.991 |
CACO-2 | -6.906 |
MDCK | 0.00000758 |
BBB | 0.002 |
PPB | 0.836045 |
VDSS | 0.626 |
FU | 0.230237 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.02 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.034 |
CYP2c9-inh | 0.118 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.061 |
CL | 2.401 |
T12 | 0.44 |
hERG | 0.029 |
Ames | 0.232 |
ROA | 0.004 |
SkinSen | 0.687 |
Carcinogencity | 0.013 |
EI | 0.195 |
Respiratory | 0.007 |
NR-Aromatase | 0.344 |
Antiviral | Yes |
Prediction | 0.780668 |