Chemoinformaics analysis of Yanangin
Molecular Weight | 592.692 | nRot | 2 |
Heavy Atom Molecular Weight | 556.404 | nRig | 43 |
Exact Molecular Weight | 592.257 | nRing | 8 |
Solubility: LogS | -4.216 | nHRing | 4 |
Solubility: LogP | 6.278 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 91.1366 |
nHD | 2 | BPOL | 46.4795 |
QED | 0.239 |
Synth | 5.93 |
Natural Product Likeliness | 1.588 |
NR-PPAR-gamma | 0.078 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.987 |
Pgp-sub | 0.08 |
HIA | 0.011 |
CACO-2 | -5.322 |
MDCK | 0.0000201 |
BBB | 0.078 |
PPB | 0.915736 |
VDSS | 1.079 |
FU | 0.0816122 |
CYP1A2-inh | 0.084 |
CYP1A2-sub | 0.951 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.938 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.497 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.946 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.951 |
CL | 7.349 |
T12 | 0.144 |
hERG | 0.954 |
Ames | 0.123 |
ROA | 0.359 |
SkinSen | 0.884 |
Carcinogencity | 0.038 |
EI | 0.003 |
Respiratory | 0.349 |
NR-Aromatase | 0.441 |
Antiviral | Yes |
Prediction | 0.843296 |