Chemoinformaics analysis of Garcinolic acid
Molecular Weight | 646.777 | nRot | 9 |
Heavy Atom Molecular Weight | 600.409 | nRig | 31 |
Exact Molecular Weight | 646.314 | nRing | 5 |
Solubility: LogS | -2.694 | nHRing | 3 |
Solubility: LogP | 8.169 | No. of Aliphatic Rings | 4 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 38 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 101.35 |
nHD | 3 | BPOL | 53.9595 |
QED | 0.235 |
Synth | 5.918 |
Natural Product Likeliness | 2.83 |
NR-PPAR-gamma | 0.925 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.032 |
HIA | 0.488 |
CACO-2 | -5.375 |
MDCK | 0.0000186 |
BBB | 0.089 |
PPB | 0.924984 |
VDSS | 1.305 |
FU | 0.0690815 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.198 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.459 |
CYP2c9-inh | 0.161 |
CYP2c9-sub | 0.325 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.234 |
CYP3a4-sub | 0.245 |
CL | 0.518 |
T12 | 0.034 |
hERG | 0.022 |
Ames | 0.004 |
ROA | 0.967 |
SkinSen | 0.092 |
Carcinogencity | 0.903 |
EI | 0.006 |
Respiratory | 0.94 |
NR-Aromatase | 0.759 |
Antiviral | Yes |
Prediction | 0.895437 |