Chemoinformaics analysis of Lupeol caffeate
Molecular Weight | 588.873 | nRot | 4 |
Heavy Atom Molecular Weight | 532.425 | nRig | 34 |
Exact Molecular Weight | 588.418 | nRing | 6 |
Solubility: LogS | -6.022 | nHRing | 0 |
Solubility: LogP | 8.115 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 105.678 |
nHD | 2 | BPOL | 58.7836 |
QED | 0.159 |
Synth | 4.896 |
Natural Product Likeliness | 2.62 |
NR-PPAR-gamma | 0.944 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.993 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.146 |
MDCK | 0.0000125 |
BBB | 0.232 |
PPB | 1.00903 |
VDSS | 4.256 |
FU | 0.00912806 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.558 |
CYP2c19-inh | 0.086 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.051 |
CYP2c9-sub | 0.914 |
CYP2d6-inh | 0.203 |
CYP2d6-sub | 0.913 |
CYP3a4-inh | 0.116 |
CYP3a4-sub | 0.543 |
CL | 17.166 |
T12 | 0.022 |
hERG | 0.377 |
Ames | 0.02 |
ROA | 0.146 |
SkinSen | 0.942 |
Carcinogencity | 0.01 |
EI | 0.487 |
Respiratory | 0.893 |
NR-Aromatase | 0.756 |
Antiviral | Yes |
Prediction | 0.75421 |