Chemoinformaics analysis of Andrographidin A
Molecular Weight | 462.451 | nRot | 6 |
Heavy Atom Molecular Weight | 436.243 | nRig | 24 |
Exact Molecular Weight | 462.153 | nRing | 4 |
Solubility: LogS | -3.097 | nHRing | 2 |
Solubility: LogP | 0.454 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 63.7666 |
nHD | 4 | BPOL | 35.6314 |
QED | 0.481 |
Synth | 3.974 |
Natural Product Likeliness | 1.979 |
NR-PPAR-gamma | 0.584 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.169 |
HIA | 0.236 |
CACO-2 | -5.787 |
MDCK | 0.0000353 |
BBB | 0.621 |
PPB | 0.467348 |
VDSS | 0.375 |
FU | 0.232405 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.124 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.843 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.564 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.288 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.292 |
CL | 3.814 |
T12 | 0.224 |
hERG | 0.054 |
Ames | 0.292 |
ROA | 0.208 |
SkinSen | 0.082 |
Carcinogencity | 0.68 |
EI | 0.008 |
Respiratory | 0.031 |
NR-Aromatase | 0.285 |
Antiviral | Yes |
Prediction | 0.901463 |