Chemoinformaics analysis of Lirionol
Molecular Weight | 416.426 | nRot | 5 |
Heavy Atom Molecular Weight | 392.234 | nRig | 20 |
Exact Molecular Weight | 416.147 | nRing | 4 |
Solubility: LogS | -3.664 | nHRing | 0 |
Solubility: LogP | 1.822 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 59.159 |
nHD | 3 | BPOL | 31.889 |
QED | 0.492 |
Synth | 4.796 |
Natural Product Likeliness | 1.487 |
NR-PPAR-gamma | 0.697 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.94 |
HIA | 0.76 |
CACO-2 | -5.197 |
MDCK | 0.00000623 |
BBB | 0.052 |
PPB | 0.84967 |
VDSS | 0.893 |
FU | 0.2612 |
CYP1A2-inh | 0.309 |
CYP1A2-sub | 0.973 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.818 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.224 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.213 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.203 |
CL | 9.507 |
T12 | 0.758 |
hERG | 0.008 |
Ames | 0.393 |
ROA | 0.181 |
SkinSen | 0.854 |
Carcinogencity | 0.016 |
EI | 0.035 |
Respiratory | 0.339 |
NR-Aromatase | 0.916 |
Antiviral | Yes |
Prediction | 0.734829 |