Chemoinformaics analysis of
lippiolic acid
Molecular Weight | 456.711 | nRot | 5 |
Heavy Atom Molecular Weight | 408.327 | nRig | 23 |
Exact Molecular Weight | 456.36 | nRing | 4 |
Solubility: LogS | -5.204 | nHRing | 0 |
Solubility: LogP | 5.805 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 84.5121 |
nHD | 2 | BPOL | 49.0219 |
QED | 0.428 |
Synth | 5.021 |
Natural Product Likeliness | 2.854 |
NR-PPAR-gamma | 0.6 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.027 |
CACO-2 | -5.259 |
MDCK | 0.0000139 |
BBB | 0.883 |
PPB | 0.968611 |
VDSS | 0.687 |
FU | 0.0297714 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.599 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.941 |
CYP2c9-inh | 0.087 |
CYP2c9-sub | 0.719 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.816 |
CYP3a4-inh | 0.093 |
CYP3a4-sub | 0.198 |
CL | 15.802 |
T12 | 0.06 |
hERG | 0.019 |
Ames | 0.022 |
ROA | 0.288 |
SkinSen | 0.042 |
Carcinogencity | 0.025 |
EI | 0.009 |
Respiratory | 0.839 |
NR-Aromatase | 0.139 |
Antiviral | No |
Prediction | 0.719661 |