Chemoinformaics analysis of 3?-(3-Methylbut-2-en-1-yl)biochanin A
Molecular Weight | 284.267 | nRot | 2 |
Heavy Atom Molecular Weight | 272.171 | nRig | 18 |
Exact Molecular Weight | 284.068 | nRing | 3 |
Solubility: LogS | -3.478 | nHRing | 1 |
Solubility: LogP | 3.081 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 38.7315 |
nHD | 2 | BPOL | 16.3785 |
QED | 0.756 |
Synth | 2.173 |
Natural Product Likeliness | 1.12 |
NR-PPAR-gamma | 0.875 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.977 |
HIA | 0.005 |
CACO-2 | -4.739 |
MDCK | 0.0000108 |
BBB | 0.019 |
PPB | 0.975979 |
VDSS | 0.5 |
FU | 0.0245743 |
CYP1A2-inh | 0.978 |
CYP1A2-sub | 0.811 |
CYP2c19-inh | 0.888 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.807 |
CYP2c9-sub | 0.949 |
CYP2d6-inh | 0.903 |
CYP2d6-sub | 0.907 |
CYP3a4-inh | 0.788 |
CYP3a4-sub | 0.149 |
CL | 5.872 |
T12 | 0.754 |
hERG | 0.058 |
Ames | 0.224 |
ROA | 0.212 |
SkinSen | 0.86 |
Carcinogencity | 0.221 |
EI | 0.95 |
Respiratory | 0.231 |
NR-Aromatase | 0.577 |
Antiviral | Yes |
Prediction | 0.799242 |