Chemoinformaics analysis of 19.alpha.-H-Lupeol-methyl-ether
Molecular Weight | 440.756 | nRot | 2 |
Heavy Atom Molecular Weight | 388.34 | nRig | 26 |
Exact Molecular Weight | 440.402 | nRing | 5 |
Solubility: LogS | -7.062 | nHRing | 0 |
Solubility: LogP | 7.71 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 87.2452 |
nHD | 0 | BPOL | 53.9028 |
QED | 0.39 |
Synth | 4.704 |
Natural Product Likeliness | 3.006 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.036 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.062 |
MDCK | 0.0000177 |
BBB | 0.024 |
PPB | 0.963367 |
VDSS | 1.311 |
FU | 0.021908 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.659 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.964 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.367 |
CYP2d6-inh | 0.074 |
CYP2d6-sub | 0.893 |
CYP3a4-inh | 0.339 |
CYP3a4-sub | 0.605 |
CL | 4.178 |
T12 | 0.064 |
hERG | 0.253 |
Ames | 0.001 |
ROA | 0.063 |
SkinSen | 0.564 |
Carcinogencity | 0.003 |
EI | 0.843 |
Respiratory | 0.307 |
NR-Aromatase | 0.043 |
Antiviral | No |
Prediction | 0.77 |