Chemoinformaics analysis of Swertiaside
Molecular Weight | 496.465 | nRot | 6 |
Heavy Atom Molecular Weight | 468.241 | nRig | 24 |
Exact Molecular Weight | 496.158 | nRing | 4 |
Solubility: LogS | -1.676 | nHRing | 2 |
Solubility: LogP | 1.128 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 66.7042 |
nHD | 6 | BPOL | 36.7698 |
QED | 0.273 |
Synth | 4.687 |
Natural Product Likeliness | 2.28 |
NR-PPAR-gamma | 0.001 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.018 |
HIA | 0.93 |
CACO-2 | -6.424 |
MDCK | 0.0000719 |
BBB | 0.171 |
PPB | 0.630925 |
VDSS | 0.293 |
FU | 0.296231 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.029 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.115 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.109 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.081 |
CL | 1.538 |
T12 | 0.933 |
hERG | 0.102 |
Ames | 0.016 |
ROA | 0.016 |
SkinSen | 0.073 |
Carcinogencity | 0.743 |
EI | 0.023 |
Respiratory | 0.211 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.805401 |