Chemoinformaics analysis of HELIOTRINE
Molecular Weight | 313.394 | nRot | 6 |
Heavy Atom Molecular Weight | 286.178 | nRig | 10 |
Exact Molecular Weight | 313.189 | nRing | 2 |
Solubility: LogS | -1.804 | nHRing | 2 |
Solubility: LogP | 1.272 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 49.8334 |
nHD | 2 | BPOL | 33.1366 |
QED | 0.543 |
Synth | 4.402 |
Natural Product Likeliness | 2.011 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.134 |
HIA | 0.006 |
CACO-2 | -4.552 |
MDCK | 0.0000831 |
BBB | 0.683 |
PPB | 0.284075 |
VDSS | 1.333 |
FU | 0.684357 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.765 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.322 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.374 |
CL | 6.802 |
T12 | 0.341 |
hERG | 0.018 |
Ames | 0.353 |
ROA | 0.504 |
SkinSen | 0.072 |
Carcinogencity | 0.966 |
EI | 0.041 |
Respiratory | 0.528 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.919556 |