Chemoinformaics analysis of GYMNEMASIN-C
Molecular Weight | 748.951 | nRot | 7 |
Heavy Atom Molecular Weight | 684.439 | nRig | 35 |
Exact Molecular Weight | 748.44 | nRing | 6 |
Solubility: LogS | -3.741 | nHRing | 1 |
Solubility: LogP | 3.08 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 117 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | 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 | 12 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 120.769 |
nHD | 7 | BPOL | 71.1492 |
QED | 0.087 |
Synth | 5.857 |
Natural Product Likeliness | 3.048 |
NR-PPAR-gamma | 0.956 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.013 |
Pgp-sub | 0.017 |
HIA | 0.846 |
CACO-2 | -5.531 |
MDCK | 0.0000909 |
BBB | 0.3 |
PPB | 0.879415 |
VDSS | 0.77 |
FU | 0.0709575 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.123 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.793 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.126 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.096 |
CYP3a4-sub | 0.047 |
CL | 1.25 |
T12 | 0.068 |
hERG | 0.005 |
Ames | 0.031 |
ROA | 0.093 |
SkinSen | 0.005 |
Carcinogencity | 0.022 |
EI | 0.004 |
Respiratory | 0.758 |
NR-Aromatase | 0.827 |
Antiviral | Yes |
Prediction | 0.851487 |