Chemoinformaics analysis of Atheroline
Molecular Weight | 337.331 | nRot | 3 |
Heavy Atom Molecular Weight | 322.211 | nRig | 21 |
Exact Molecular Weight | 337.095 | nRing | 4 |
Solubility: LogS | -5.293 | nHRing | 1 |
Solubility: LogP | 2.929 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 46.8419 |
nHD | 1 | BPOL | 22.2641 |
QED | 0.619 |
Synth | 2.58 |
Natural Product Likeliness | 1.321 |
NR-PPAR-gamma | 0.646 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.057 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.907 |
MDCK | 0.0000196 |
BBB | 0.03 |
PPB | 0.885007 |
VDSS | 0.658 |
FU | 0.0950856 |
CYP1A2-inh | 0.715 |
CYP1A2-sub | 0.966 |
CYP2c19-inh | 0.235 |
CYP2c19-sub | 0.317 |
CYP2c9-inh | 0.526 |
CYP2c9-sub | 0.836 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.85 |
CYP3a4-inh | 0.554 |
CYP3a4-sub | 0.442 |
CL | 7.269 |
T12 | 0.535 |
hERG | 0.047 |
Ames | 0.695 |
ROA | 0.304 |
SkinSen | 0.041 |
Carcinogencity | 0.145 |
EI | 0.148 |
Respiratory | 0.867 |
NR-Aromatase | 0.847 |
Antiviral | Yes |
Prediction | 0.830531 |