Chemoinformaics analysis of 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol
Molecular Weight | 388.46 | nRot | 10 |
Heavy Atom Molecular Weight | 360.236 | nRig | 13 |
Exact Molecular Weight | 388.189 | nRing | 2 |
Solubility: LogS | -3.999 | nHRing | 0 |
Solubility: LogP | 3.083 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | 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 | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 60.2222 |
nHD | 1 | BPOL | 36.7698 |
QED | 0.622 |
Synth | 3.11 |
Natural Product Likeliness | 0.859 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.991 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.557 |
MDCK | 0.000022 |
BBB | 0.066 |
PPB | 0.866698 |
VDSS | 0.92 |
FU | 0.114158 |
CYP1A2-inh | 0.122 |
CYP1A2-sub | 0.96 |
CYP2c19-inh | 0.44 |
CYP2c19-sub | 0.922 |
CYP2c9-inh | 0.525 |
CYP2c9-sub | 0.881 |
CYP2d6-inh | 0.37 |
CYP2d6-sub | 0.946 |
CYP3a4-inh | 0.924 |
CYP3a4-sub | 0.916 |
CL | 10.122 |
T12 | 0.666 |
hERG | 0.043 |
Ames | 0.04 |
ROA | 0.065 |
SkinSen | 0.351 |
Carcinogencity | 0.194 |
EI | 0.013 |
Respiratory | 0.031 |
NR-Aromatase | 0.475 |
Antiviral | No |
Prediction | 0.725492 |