Chemoinformaics analysis of 3-(5-Allyl-2-Hydroxy-3-Methoxyphenyl)-1-(4-Hydroxy-3-Methoxyphenoxy)-Prop-1-Ene
Molecular Weight | 342.391 | nRot | 8 |
Heavy Atom Molecular Weight | 320.215 | nRig | 14 |
Exact Molecular Weight | 342.147 | nRing | 2 |
Solubility: LogS | -4.595 | nHRing | 0 |
Solubility: LogP | 3.68 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 52.0794 |
nHD | 2 | BPOL | 27.2786 |
QED | 0.561 |
Synth | 2.744 |
Natural Product Likeliness | 1.126 |
NR-PPAR-gamma | 0.613 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.913 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.713 |
MDCK | 0.000021 |
BBB | 0.032 |
PPB | 0.991494 |
VDSS | 0.607 |
FU | 0.0196861 |
CYP1A2-inh | 0.923 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.744 |
CYP2c19-sub | 0.351 |
CYP2c9-inh | 0.764 |
CYP2c9-sub | 0.892 |
CYP2d6-inh | 0.946 |
CYP2d6-sub | 0.933 |
CYP3a4-inh | 0.907 |
CYP3a4-sub | 0.629 |
CL | 12.889 |
T12 | 0.908 |
hERG | 0.061 |
Ames | 0.026 |
ROA | 0.048 |
SkinSen | 0.955 |
Carcinogencity | 0.937 |
EI | 0.731 |
Respiratory | 0.652 |
NR-Aromatase | 0.108 |
Antiviral | Yes |
Prediction | 0.530207 |