Chemoinformaics analysis of Lupinisoflavone B
Molecular Weight | 370.357 | nRot | 2 |
Heavy Atom Molecular Weight | 352.213 | nRig | 22 |
Exact Molecular Weight | 370.105 | nRing | 4 |
Solubility: LogS | -3.502 | nHRing | 2 |
Solubility: LogP | 3.229 | No. of Aliphatic Rings | 1 |
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 | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | 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 | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 51.0163 |
nHD | 4 | BPOL | 22.3977 |
QED | 0.547 |
Synth | 3.517 |
Natural Product Likeliness | 2.447 |
NR-PPAR-gamma | 0.966 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.079 |
HIA | 0.013 |
CACO-2 | -5.033 |
MDCK | 0.00000823 |
BBB | 0.013 |
PPB | 0.977267 |
VDSS | 0.403 |
FU | 0.0273466 |
CYP1A2-inh | 0.597 |
CYP1A2-sub | 0.162 |
CYP2c19-inh | 0.16 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.742 |
CYP2c9-sub | 0.849 |
CYP2d6-inh | 0.68 |
CYP2d6-sub | 0.306 |
CYP3a4-inh | 0.274 |
CYP3a4-sub | 0.135 |
CL | 4.991 |
T12 | 0.85 |
hERG | 0.018 |
Ames | 0.114 |
ROA | 0.567 |
SkinSen | 0.761 |
Carcinogencity | 0.152 |
EI | 0.507 |
Respiratory | 0.039 |
NR-Aromatase | 0.731 |
Antiviral | Yes |
Prediction | 0.936775 |