Chemoinformaics analysis of SENEGENIC-ACID
Molecular Weight | 488.665 | nRot | 2 |
Heavy Atom Molecular Weight | 444.313 | nRig | 28 |
Exact Molecular Weight | 488.314 | nRing | 5 |
Solubility: LogS | -3.792 | nHRing | 0 |
Solubility: LogP | 3.667 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 82.5809 |
nHD | 4 | BPOL | 45.8771 |
QED | 0.406 |
Synth | 5.005 |
Natural Product Likeliness | 3.134 |
NR-PPAR-gamma | 0.954 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.064 |
CACO-2 | -5.719 |
MDCK | 0.000016 |
BBB | 0.266 |
PPB | 0.942102 |
VDSS | 0.543 |
FU | 0.0325129 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.39 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.825 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.263 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.155 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.05 |
CL | 0.78 |
T12 | 0.108 |
hERG | 0.001 |
Ames | 0.037 |
ROA | 0.1 |
SkinSen | 0.007 |
Carcinogencity | 0.048 |
EI | 0.037 |
Respiratory | 0.41 |
NR-Aromatase | 0.404 |
Antiviral | Yes |
Prediction | 0.630723 |