Chemoinformaics analysis of GYMNEMIC-ACID-X
Molecular Weight | 969.128 | nRot | 11 |
Heavy Atom Molecular Weight | 892.52 | nRig | 42 |
Exact Molecular Weight | 968.498 | nRing | 7 |
Solubility: LogS | -3.2 | nHRing | 2 |
Solubility: LogP | 1.812 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 144 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 49 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 147.744 |
nHD | 10 | BPOL | 89.2637 |
QED | 0.059 |
Synth | 6.504 |
Natural Product Likeliness | 2.869 |
NR-PPAR-gamma | 0.939 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.424 |
Pgp-sub | 0.241 |
HIA | 0.996 |
CACO-2 | -5.964 |
MDCK | 0.000163535 |
BBB | 0.085 |
PPB | 0.75564 |
VDSS | 0.332 |
FU | 0.128344 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.058 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.324 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.064 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.017 |
CL | 0.906 |
T12 | 0.055 |
hERG | 0.003 |
Ames | 0.039 |
ROA | 0.175 |
SkinSen | 0.001 |
Carcinogencity | 0.018 |
EI | 0.002 |
Respiratory | 0.124 |
NR-Aromatase | 0.847 |
Antiviral | Yes |
Prediction | 0.720786 |