Chemoinformaics analysis of Licoisoflavone B
Molecular Weight | 352.342 | nRot | 1 |
Heavy Atom Molecular Weight | 336.214 | nRig | 23 |
Exact Molecular Weight | 352.095 | nRing | 4 |
Solubility: LogS | -3.418 | nHRing | 2 |
Solubility: LogP | 4.385 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 48.8807 |
nHD | 3 | BPOL | 20.3913 |
QED | 0.616 |
Synth | 3.03 |
Natural Product Likeliness | 2.4 |
NR-PPAR-gamma | 0.985 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.002 |
HIA | 0.019 |
CACO-2 | -4.808 |
MDCK | 0.0000173 |
BBB | 0.008 |
PPB | 0.999612 |
VDSS | 0.38 |
FU | 0.0121376 |
CYP1A2-inh | 0.933 |
CYP1A2-sub | 0.383 |
CYP2c19-inh | 0.712 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.84 |
CYP2c9-sub | 0.915 |
CYP2d6-inh | 0.89 |
CYP2d6-sub | 0.576 |
CYP3a4-inh | 0.628 |
CYP3a4-sub | 0.117 |
CL | 3.174 |
T12 | 0.614 |
hERG | 0.056 |
Ames | 0.079 |
ROA | 0.643 |
SkinSen | 0.914 |
Carcinogencity | 0.769 |
EI | 0.704 |
Respiratory | 0.388 |
NR-Aromatase | 0.874 |
Antiviral | Yes |
Prediction | 0.766251 |