Chemoinformaics analysis of Gentianose
Molecular Weight | 504.438 | nRot | 8 |
Heavy Atom Molecular Weight | 472.182 | nRig | 17 |
Exact Molecular Weight | 504.169 | nRing | 3 |
Solubility: LogS | -0.165 | nHRing | 3 |
Solubility: LogP | -3.232 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 18 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 64.2294 |
nHD | 11 | BPOL | 40.7826 |
QED | 0.146 |
Synth | 4.983 |
Natural Product Likeliness | 1.767 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.942 |
HIA | 0.995 |
CACO-2 | -6.464 |
MDCK | 0.000221082 |
BBB | 0.266 |
PPB | 0.158134 |
VDSS | 0.271 |
FU | 0.537203 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.026 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.059 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.001 |
CL | 0.973 |
T12 | 0.87 |
hERG | 0.448 |
Ames | 0.093 |
ROA | 0.002 |
SkinSen | 0.653 |
Carcinogencity | 0.022 |
EI | 0.024 |
Respiratory | 0.006 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.948855 |