Chemoinformaics analysis of Pumilaisoflavone D
Molecular Weight | 396.395 | nRot | 3 |
Heavy Atom Molecular Weight | 376.235 | nRig | 23 |
Exact Molecular Weight | 396.121 | nRing | 4 |
Solubility: LogS | -3.748 | nHRing | 2 |
Solubility: LogP | 4.144 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 55.6899 |
nHD | 2 | BPOL | 27.8761 |
QED | 0.688 |
Synth | 2.953 |
Natural Product Likeliness | 1.997 |
NR-PPAR-gamma | 0.975 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.948 |
Pgp-sub | 0.001 |
HIA | 0.037 |
CACO-2 | -4.744 |
MDCK | 0.0000202 |
BBB | 0.003 |
PPB | 0.945247 |
VDSS | 0.531 |
FU | 0.0799975 |
CYP1A2-inh | 0.472 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.538 |
CYP2c19-sub | 0.105 |
CYP2c9-inh | 0.882 |
CYP2c9-sub | 0.799 |
CYP2d6-inh | 0.702 |
CYP2d6-sub | 0.721 |
CYP3a4-inh | 0.523 |
CYP3a4-sub | 0.213 |
CL | 2.157 |
T12 | 0.629 |
hERG | 0.019 |
Ames | 0.027 |
ROA | 0.532 |
SkinSen | 0.822 |
Carcinogencity | 0.409 |
EI | 0.078 |
Respiratory | 0.66 |
NR-Aromatase | 0.9 |
Antiviral | Yes |
Prediction | 0.766216 |