Chemoinformaics analysis of GYMNEMIC-ACID-II
Molecular Weight | 764.95 | nRot | 7 |
Heavy Atom Molecular Weight | 700.438 | nRig | 35 |
Exact Molecular Weight | 764.435 | nRing | 6 |
Solubility: LogS | -3.68 | nHRing | 1 |
Solubility: LogP | 2.632 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 118 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 41 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 121.571 |
nHD | 8 | BPOL | 71.1492 |
QED | 0.081 |
Synth | 5.938 |
Natural Product Likeliness | 3.174 |
NR-PPAR-gamma | 0.936 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.009 |
Pgp-sub | 0.048 |
HIA | 0.938 |
CACO-2 | -5.648 |
MDCK | 0.0000892 |
BBB | 0.202 |
PPB | 0.861732 |
VDSS | 0.647 |
FU | 0.0836446 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.099 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.719 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.106 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.04 |
CL | 1.173 |
T12 | 0.075 |
hERG | 0.007 |
Ames | 0.03 |
ROA | 0.101 |
SkinSen | 0.004 |
Carcinogencity | 0.017 |
EI | 0.004 |
Respiratory | 0.668 |
NR-Aromatase | 0.888 |
Antiviral | Yes |
Prediction | 0.851487 |