Chemoinformaics analysis of Andrographolide
Molecular Weight | 350.455 | nRot | 3 |
Heavy Atom Molecular Weight | 320.215 | nRig | 19 |
Exact Molecular Weight | 350.209 | nRing | 3 |
Solubility: LogS | -2.879 | nHRing | 1 |
Solubility: LogP | 1.58 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 57.4138 |
nHD | 3 | BPOL | 32.7002 |
QED | 0.534 |
Synth | 4.942 |
Natural Product Likeliness | 3.02 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.013 |
HIA | 0.245 |
CACO-2 | -4.793 |
MDCK | 0.0000879 |
BBB | 0.955 |
PPB | 0.301032 |
VDSS | 0.612 |
FU | 0.67212 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.219 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.53 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.085 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.268 |
CYP3a4-inh | 0.167 |
CYP3a4-sub | 0.219 |
CL | 8.907 |
T12 | 0.249 |
hERG | 0.003 |
Ames | 0.327 |
ROA | 0.075 |
SkinSen | 0.026 |
Carcinogencity | 0.042 |
EI | 0.011 |
Respiratory | 0.887 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.662693 |