Chemoinformaics analysis of Liriodendronine
Molecular Weight | 263.252 | nRot | 0 |
Heavy Atom Molecular Weight | 254.18 | nRig | 22 |
Exact Molecular Weight | 263.058 | nRing | 4 |
Solubility: LogS | -4.936 | nHRing | 1 |
Solubility: LogP | 2.781 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 3 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 17 |
No. of Oxygen atom | 3 | No. of Arom Bond | 20 |
nHA | 3 | APOL | 36.2271 |
nHD | 2 | BPOL | 11.3349 |
QED | 0.378 |
Synth | 2.72 |
Natural Product Likeliness | 0.628 |
NR-PPAR-gamma | 0.935 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.003 |
HIA | 0.833 |
CACO-2 | -5.009 |
MDCK | 0.00000697 |
BBB | 0.193 |
PPB | 0.854043 |
VDSS | 0.839 |
FU | 0.0998288 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.265 |
CYP2c19-inh | 0.337 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.395 |
CYP2c9-sub | 0.67 |
CYP2d6-inh | 0.697 |
CYP2d6-sub | 0.238 |
CYP3a4-inh | 0.337 |
CYP3a4-sub | 0.061 |
CL | 1.581 |
T12 | 0.449 |
hERG | 0.011 |
Ames | 0.726 |
ROA | 0.12 |
SkinSen | 0.957 |
Carcinogencity | 0.8 |
EI | 0.948 |
Respiratory | 0.928 |
NR-Aromatase | 0.926 |
Antiviral | Yes |
Prediction | 0.528727 |