Chemoinformaics analysis of Auricularine
Molecular Weight | 494.727 | nRot | 4 |
Heavy Atom Molecular Weight | 452.391 | nRig | 33 |
Exact Molecular Weight | 494.341 | nRing | 7 |
Solubility: LogS | -6.395 | nHRing | 3 |
Solubility: LogP | 6.372 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 15 |
No. of Oxygen atom | 0 | No. of Arom Bond | 16 |
nHA | 3 | APOL | 87.5153 |
nHD | 2 | BPOL | 46.6947 |
QED | 0.414 |
Synth | 4.732 |
Natural Product Likeliness | 1.208 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.043 |
HIA | 0.09 |
CACO-2 | -5.041 |
MDCK | 0.0000101 |
BBB | 0.924 |
PPB | 0.926606 |
VDSS | 3.677 |
FU | 0.0567101 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.914 |
CYP2c19-inh | 0.219 |
CYP2c19-sub | 0.992 |
CYP2c9-inh | 0.079 |
CYP2c9-sub | 0.478 |
CYP2d6-inh | 0.928 |
CYP2d6-sub | 0.933 |
CYP3a4-inh | 0.448 |
CYP3a4-sub | 0.942 |
CL | 7.148 |
T12 | 0.004 |
hERG | 0.73 |
Ames | 0.077 |
ROA | 0.991 |
SkinSen | 0.286 |
Carcinogencity | 0.222 |
EI | 0.005 |
Respiratory | 0.973 |
NR-Aromatase | 0.046 |
Antiviral | Yes |
Prediction | 0.816965 |