Chemoinformaics analysis of Lupinisoflavone C
Molecular Weight | 354.358 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 22 |
Exact Molecular Weight | 354.11 | nRing | 4 |
Solubility: LogS | -3.668 | nHRing | 2 |
Solubility: LogP | 3.477 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | 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 | 18 | 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 | 50.2143 |
nHD | 3 | BPOL | 22.3977 |
QED | 0.654 |
Synth | 3.282 |
Natural Product Likeliness | 1.919 |
NR-PPAR-gamma | 0.953 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.099 |
HIA | 0.007 |
CACO-2 | -4.784 |
MDCK | 0.0000109 |
BBB | 0.021 |
PPB | 0.976819 |
VDSS | 0.465 |
FU | 0.0195227 |
CYP1A2-inh | 0.903 |
CYP1A2-sub | 0.247 |
CYP2c19-inh | 0.641 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.775 |
CYP2c9-sub | 0.911 |
CYP2d6-inh | 0.88 |
CYP2d6-sub | 0.656 |
CYP3a4-inh | 0.49 |
CYP3a4-sub | 0.172 |
CL | 4.939 |
T12 | 0.694 |
hERG | 0.028 |
Ames | 0.093 |
ROA | 0.63 |
SkinSen | 0.694 |
Carcinogencity | 0.181 |
EI | 0.53 |
Respiratory | 0.048 |
NR-Aromatase | 0.833 |
Antiviral | Yes |
Prediction | 0.749592 |