Chemoinformaics analysis of GYMNEMIC-ACID-XII
Molecular Weight | 764.95 | nRot | 7 |
Heavy Atom Molecular Weight | 700.438 | nRig | 35 |
Exact Molecular Weight | 764.435 | nRing | 6 |
Solubility: LogS | -3.612 | nHRing | 1 |
Solubility: LogP | 2.679 | 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 | 5.942 |
Natural Product Likeliness | 3.09 |
NR-PPAR-gamma | 0.93 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.046 |
HIA | 0.952 |
CACO-2 | -5.624 |
MDCK | 0.0000915 |
BBB | 0.203 |
PPB | 0.859335 |
VDSS | 0.629 |
FU | 0.0848054 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.704 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.093 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.059 |
CYP3a4-sub | 0.033 |
CL | 1.116 |
T12 | 0.064 |
hERG | 0.006 |
Ames | 0.032 |
ROA | 0.088 |
SkinSen | 0.003 |
Carcinogencity | 0.017 |
EI | 0.003 |
Respiratory | 0.75 |
NR-Aromatase | 0.824 |
Antiviral | Yes |
Prediction | 0.851487 |