Chemoinformaics analysis of Isoflavone
Molecular Weight | 222.243 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 18 |
Exact Molecular Weight | 222.068 | nRing | 3 |
Solubility: LogS | -3.95 | nHRing | 1 |
Solubility: LogP | 3.448 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 2 | No. of Arom Bond | 17 |
nHA | 2 | APOL | 33.3219 |
nHD | 0 | BPOL | 12.6361 |
QED | 0.631 |
Synth | 1.691 |
Natural Product Likeliness | 0.295 |
NR-PPAR-gamma | 0.05 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.299 |
HIA | 0.003 |
CACO-2 | -4.537 |
MDCK | 0.0000238 |
BBB | 0.094 |
PPB | 0.973668 |
VDSS | 0.913 |
FU | 0.0214822 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.413 |
CYP2c19-inh | 0.787 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.47 |
CYP2c9-sub | 0.701 |
CYP2d6-inh | 0.2 |
CYP2d6-sub | 0.6 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.177 |
CL | 2.404 |
T12 | 0.256 |
hERG | 0.086 |
Ames | 0.336 |
ROA | 0.531 |
SkinSen | 0.357 |
Carcinogencity | 0.695 |
EI | 0.983 |
Respiratory | 0.203 |
NR-Aromatase | 0.093 |
Antiviral | Yes |
Prediction | 0.680344 |