Chemoinformaics analysis of Lupinisoflavone M
Molecular Weight | 456.491 | nRot | 5 |
Heavy Atom Molecular Weight | 428.267 | nRig | 22 |
Exact Molecular Weight | 456.178 | nRing | 4 |
Solubility: LogS | -3.334 | nHRing | 2 |
Solubility: LogP | 3.024 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 66.8362 |
nHD | 5 | BPOL | 32.4298 |
QED | 0.395 |
Synth | 3.942 |
Natural Product Likeliness | 2.088 |
NR-PPAR-gamma | 0.964 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.583 |
HIA | 0.063 |
CACO-2 | -5.166 |
MDCK | 0.00000823 |
BBB | 0.013 |
PPB | 0.960936 |
VDSS | 0.458 |
FU | 0.0326503 |
CYP1A2-inh | 0.115 |
CYP1A2-sub | 0.104 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.302 |
CYP2c9-sub | 0.748 |
CYP2d6-inh | 0.432 |
CYP2d6-sub | 0.257 |
CYP3a4-inh | 0.088 |
CYP3a4-sub | 0.184 |
CL | 4.335 |
T12 | 0.462 |
hERG | 0.012 |
Ames | 0.038 |
ROA | 0.843 |
SkinSen | 0.28 |
Carcinogencity | 0.057 |
EI | 0.025 |
Respiratory | 0.014 |
NR-Aromatase | 0.824 |
Antiviral | Yes |
Prediction | 0.853373 |