Chemoinformaics analysis of Licocoumarone
Molecular Weight | 340.375 | nRot | 4 |
Heavy Atom Molecular Weight | 320.215 | nRig | 17 |
Exact Molecular Weight | 340.131 | nRing | 3 |
Solubility: LogS | -3.15 | nHRing | 1 |
Solubility: LogP | 5.463 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 50.7459 |
nHD | 3 | BPOL | 23.5361 |
QED | 0.598 |
Synth | 2.802 |
Natural Product Likeliness | 1.798 |
NR-PPAR-gamma | 0.93 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.089 |
Pgp-sub | 0.747 |
HIA | 0.015 |
CACO-2 | -4.93 |
MDCK | 0.000014 |
BBB | 0.005 |
PPB | 0.967905 |
VDSS | 0.853 |
FU | 0.0592012 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.683 |
CYP2c19-inh | 0.932 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.817 |
CYP2c9-sub | 0.937 |
CYP2d6-inh | 0.906 |
CYP2d6-sub | 0.861 |
CYP3a4-inh | 0.657 |
CYP3a4-sub | 0.147 |
CL | 11.588 |
T12 | 0.478 |
hERG | 0.059 |
Ames | 0.056 |
ROA | 0.157 |
SkinSen | 0.9 |
Carcinogencity | 0.072 |
EI | 0.871 |
Respiratory | 0.553 |
NR-Aromatase | 0.88 |
Antiviral | Yes |
Prediction | 0.763867 |