Chemoinformaics analysis of YUEHCHUKENE
Molecular Weight | 366.508 | nRot | 1 |
Heavy Atom Molecular Weight | 340.3 | nRig | 29 |
Exact Molecular Weight | 366.21 | nRing | 6 |
Solubility: LogS | -2.81 | nHRing | 2 |
Solubility: LogP | 6.658 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 18 |
No. of Oxygen atom | 0 | No. of Arom Bond | 20 |
nHA | 0 | APOL | 62.9566 |
nHD | 2 | BPOL | 27.2234 |
QED | 0.344 |
Synth | 3.846 |
Natural Product Likeliness | 1.104 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.004 |
HIA | 0.01 |
CACO-2 | -5.12 |
MDCK | 0.00000789 |
BBB | 0.069 |
PPB | 0.993602 |
VDSS | 5.075 |
FU | 0.012138 |
CYP1A2-inh | 0.327 |
CYP1A2-sub | 0.932 |
CYP2c19-inh | 0.819 |
CYP2c19-sub | 0.891 |
CYP2c9-inh | 0.879 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.802 |
CYP2d6-sub | 0.815 |
CYP3a4-inh | 0.854 |
CYP3a4-sub | 0.892 |
CL | 3.415 |
T12 | 0.025 |
hERG | 0.226 |
Ames | 0.779 |
ROA | 0.946 |
SkinSen | 0.047 |
Carcinogencity | 0.058 |
EI | 0.026 |
Respiratory | 0.962 |
NR-Aromatase | 0.98 |
Antiviral | No |
Prediction | 0.694223 |