Chemoinformaics analysis of Licoricone
Molecular Weight | 382.412 | nRot | 5 |
Heavy Atom Molecular Weight | 360.236 | nRig | 19 |
Exact Molecular Weight | 382.142 | nRing | 3 |
Solubility: LogS | -3.16 | nHRing | 1 |
Solubility: LogP | 4.939 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 56.2214 |
nHD | 2 | BPOL | 28.1466 |
QED | 0.636 |
Synth | 2.823 |
Natural Product Likeliness | 1.818 |
NR-PPAR-gamma | 0.912 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.053 |
Pgp-sub | 0.154 |
HIA | 0.018 |
CACO-2 | -4.772 |
MDCK | 0.0000118 |
BBB | 0.008 |
PPB | 0.902532 |
VDSS | 0.516 |
FU | 0.0992941 |
CYP1A2-inh | 0.716 |
CYP1A2-sub | 0.876 |
CYP2c19-inh | 0.932 |
CYP2c19-sub | 0.084 |
CYP2c9-inh | 0.837 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.842 |
CYP2d6-sub | 0.821 |
CYP3a4-inh | 0.738 |
CYP3a4-sub | 0.188 |
CL | 6.766 |
T12 | 0.312 |
hERG | 0.032 |
Ames | 0.021 |
ROA | 0.316 |
SkinSen | 0.506 |
Carcinogencity | 0.082 |
EI | 0.451 |
Respiratory | 0.287 |
NR-Aromatase | 0.825 |
Antiviral | Yes |
Prediction | 0.898182 |