Chemoinformaics analysis of GYMNEMASIN-B
Molecular Weight | 828.99 | nRot | 8 |
Heavy Atom Molecular Weight | 760.446 | nRig | 39 |
Exact Molecular Weight | 828.451 | nRing | 7 |
Solubility: LogS | -2.902 | nHRing | 2 |
Solubility: LogP | -0.045 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 126 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 128.314 |
nHD | 11 | BPOL | 76.0301 |
QED | 0.112 |
Synth | 6.115 |
Natural Product Likeliness | 2.612 |
NR-PPAR-gamma | 0.879 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.008 |
HIA | 0.992 |
CACO-2 | -6.172 |
MDCK | 0.000214242 |
BBB | 0.129 |
PPB | 0.604252 |
VDSS | 0.246 |
FU | 0.245992 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.186 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.062 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.1 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.006 |
CL | 0.857 |
T12 | 0.087 |
hERG | 0.01 |
Ames | 0.057 |
ROA | 0.149 |
SkinSen | 0.002 |
Carcinogencity | 0.02 |
EI | 0.002 |
Respiratory | 0.351 |
NR-Aromatase | 0.892 |
Antiviral | Yes |
Prediction | 0.834992 |