Chemoinformaics analysis of GYMNEMIC-ACID-W
Molecular Weight | 847.052 | nRot | 9 |
Heavy Atom Molecular Weight | 776.492 | nRig | 37 |
Exact Molecular Weight | 846.477 | nRing | 6 |
Solubility: LogS | -3.925 | nHRing | 1 |
Solubility: LogP | 3.532 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 130 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 46 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 134.724 |
nHD | 7 | BPOL | 79.7725 |
QED | 0.075 |
Synth | 6.16 |
Natural Product Likeliness | 2.966 |
NR-PPAR-gamma | 0.949 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.386 |
Pgp-sub | 0.338 |
HIA | 0.931 |
CACO-2 | -5.474 |
MDCK | 0.0000317 |
BBB | 0.231 |
PPB | 0.858242 |
VDSS | 0.768 |
FU | 0.0474732 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.132 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.792 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.104 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.088 |
CYP3a4-inh | 0.158 |
CYP3a4-sub | 0.071 |
CL | 1.176 |
T12 | 0.057 |
hERG | 0.004 |
Ames | 0.028 |
ROA | 0.077 |
SkinSen | 0.004 |
Carcinogencity | 0.015 |
EI | 0.004 |
Respiratory | 0.688 |
NR-Aromatase | 0.782 |
Antiviral | Yes |
Prediction | 0.723758 |