Chemoinformaics analysis of Adenostemmoic acid A
Molecular Weight | 334.456 | nRot | 1 |
Heavy Atom Molecular Weight | 304.216 | nRig | 21 |
Exact Molecular Weight | 334.214 | nRing | 4 |
Solubility: LogS | -3.274 | nHRing | 0 |
Solubility: LogP | 2.1 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 56.6118 |
nHD | 3 | BPOL | 30.9642 |
QED | 0.644 |
Synth | 5.885 |
Natural Product Likeliness | 3.605 |
NR-PPAR-gamma | 0.047 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.99 |
HIA | 0.04 |
CACO-2 | -5.084 |
MDCK | 0.0000188 |
BBB | 0.726 |
PPB | 0.327882 |
VDSS | 0.549 |
FU | 0.653846 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.314 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.553 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.075 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.109 |
CYP3a4-sub | 0.068 |
CL | 2.253 |
T12 | 0.431 |
hERG | 0.031 |
Ames | 0.062 |
ROA | 0.976 |
SkinSen | 0.868 |
Carcinogencity | 0.888 |
EI | 0.802 |
Respiratory | 0.977 |
NR-Aromatase | 0.085 |
Antiviral | Yes |
Prediction | 0.628185 |