Chemoinformaics analysis of GYMNEMIC-ACID-V
Molecular Weight | 666.849 | nRot | 5 |
Heavy Atom Molecular Weight | 608.385 | nRig | 33 |
Exact Molecular Weight | 666.398 | nRing | 6 |
Solubility: LogS | -3.46 | nHRing | 1 |
Solubility: LogP | 1.948 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 105 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 107.616 |
nHD | 8 | BPOL | 62.526 |
QED | 0.158 |
Synth | 5.72 |
Natural Product Likeliness | 2.911 |
NR-PPAR-gamma | 0.919 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.007 |
HIA | 0.946 |
CACO-2 | -5.811 |
MDCK | 0.00010768 |
BBB | 0.165 |
PPB | 0.848429 |
VDSS | 0.582 |
FU | 0.13597 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.095 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.663 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.074 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.028 |
CL | 1.157 |
T12 | 0.11 |
hERG | 0.006 |
Ames | 0.033 |
ROA | 0.211 |
SkinSen | 0.003 |
Carcinogencity | 0.028 |
EI | 0.004 |
Respiratory | 0.833 |
NR-Aromatase | 0.893 |
Antiviral | Yes |
Prediction | 0.817568 |