Chemoinformaics analysis of Gelsemiol-3-glucoside
Molecular Weight | 362.375 | nRot | 5 |
Heavy Atom Molecular Weight | 336.167 | nRig | 16 |
Exact Molecular Weight | 362.158 | nRing | 3 |
Solubility: LogS | -0.38 | nHRing | 2 |
Solubility: LogP | -1.699 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 16 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 51.2746 |
nHD | 5 | BPOL | 32.1594 |
QED | 0.338 |
Synth | 4.763 |
Natural Product Likeliness | 2.867 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.107 |
HIA | 0.9 |
CACO-2 | -5.68 |
MDCK | 0.000219037 |
BBB | 0.368 |
PPB | 0.138447 |
VDSS | 0.427 |
FU | 0.690494 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.166 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.1 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.137 |
CL | 1.821 |
T12 | 0.53 |
hERG | 0.023 |
Ames | 0.072 |
ROA | 0.161 |
SkinSen | 0.019 |
Carcinogencity | 0.059 |
EI | 0.008 |
Respiratory | 0.026 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.860056 |