Chemoinformaics analysis of Neoandrographolide
Molecular Weight | 480.598 | nRot | 7 |
Heavy Atom Molecular Weight | 440.278 | nRig | 23 |
Exact Molecular Weight | 480.272 | nRing | 4 |
Solubility: LogS | -3.25 | nHRing | 2 |
Solubility: LogP | 2.271 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 76.5077 |
nHD | 4 | BPOL | 46.2043 |
QED | 0.376 |
Synth | 4.963 |
Natural Product Likeliness | 2.476 |
NR-PPAR-gamma | 0.091 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.019 |
HIA | 0.804 |
CACO-2 | -5.512 |
MDCK | 0.00000797 |
BBB | 0.127 |
PPB | 0.912472 |
VDSS | 1.204 |
FU | 0.0695442 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.158 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.157 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.275 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.281 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.084 |
CL | 1.859 |
T12 | 0.172 |
hERG | 0.007 |
Ames | 0.087 |
ROA | 0.567 |
SkinSen | 0.028 |
Carcinogencity | 0.067 |
EI | 0.006 |
Respiratory | 0.874 |
NR-Aromatase | 0.688 |
Antiviral | Yes |
Prediction | 0.909816 |