Chemoinformaics analysis of GYMNEMIC-ACID-IX
Molecular Weight | 927.091 | nRot | 10 |
Heavy Atom Molecular Weight | 852.499 | nRig | 41 |
Exact Molecular Weight | 926.487 | nRing | 7 |
Solubility: LogS | -2.948 | nHRing | 2 |
Solubility: LogP | 1.073 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 139 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 47 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 142.269 |
nHD | 11 | BPOL | 84.6533 |
QED | 0.061 |
Synth | 6.428 |
Natural Product Likeliness | 2.885 |
NR-PPAR-gamma | 0.926 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.029 |
Pgp-sub | 0.1 |
HIA | 0.993 |
CACO-2 | -6.108 |
MDCK | 0.000157349 |
BBB | 0.106 |
PPB | 0.777942 |
VDSS | 0.296 |
FU | 0.105356 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.063 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.318 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.064 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.085 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.013 |
CL | 0.887 |
T12 | 0.073 |
hERG | 0.007 |
Ames | 0.037 |
ROA | 0.128 |
SkinSen | 0.001 |
Carcinogencity | 0.013 |
EI | 0.002 |
Respiratory | 0.223 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.84996 |