Chemoinformaics analysis of Pumilaisoflavone A
Molecular Weight | 464.514 | nRot | 6 |
Heavy Atom Molecular Weight | 436.29 | nRig | 24 |
Exact Molecular Weight | 464.184 | nRing | 4 |
Solubility: LogS | -2.824 | nHRing | 2 |
Solubility: LogP | 5.885 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | 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 | 27 | 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 | 69.3742 |
nHD | 1 | BPOL | 37.6378 |
QED | 0.468 |
Synth | 3.313 |
Natural Product Likeliness | 1.993 |
NR-PPAR-gamma | 0.955 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.155 |
CACO-2 | -4.731 |
MDCK | 0.0000193 |
BBB | 0.004 |
PPB | 0.934592 |
VDSS | 0.577 |
FU | 0.0583214 |
CYP1A2-inh | 0.243 |
CYP1A2-sub | 0.9 |
CYP2c19-inh | 0.768 |
CYP2c19-sub | 0.182 |
CYP2c9-inh | 0.915 |
CYP2c9-sub | 0.906 |
CYP2d6-inh | 0.71 |
CYP2d6-sub | 0.822 |
CYP3a4-inh | 0.781 |
CYP3a4-sub | 0.514 |
CL | 2.027 |
T12 | 0.17 |
hERG | 0.037 |
Ames | 0.018 |
ROA | 0.754 |
SkinSen | 0.125 |
Carcinogencity | 0.64 |
EI | 0.019 |
Respiratory | 0.786 |
NR-Aromatase | 0.877 |
Antiviral | Yes |
Prediction | 0.777486 |