Chemoinformaics analysis of 3-(4-Methoxyphenyl)-2-propen-1-ol
Molecular Weight | 164.204 | nRot | 3 |
Heavy Atom Molecular Weight | 152.108 | nRig | 7 |
Exact Molecular Weight | 164.084 | nRing | 1 |
Solubility: LogS | -1.632 | nHRing | 0 |
Solubility: LogP | 1.649 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 26.3055 |
nHD | 1 | BPOL | 13.7745 |
QED | 0.736 |
Synth | 1.808 |
Natural Product Likeliness | 0.948 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.03 |
HIA | 0.007 |
CACO-2 | -4.361 |
MDCK | 0.0000152 |
BBB | 0.929 |
PPB | 0.771598 |
VDSS | 1.238 |
FU | 0.141956 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.845 |
CYP2c19-inh | 0.353 |
CYP2c19-sub | 0.664 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.932 |
CYP2d6-inh | 0.066 |
CYP2d6-sub | 0.892 |
CYP3a4-inh | 0.17 |
CYP3a4-sub | 0.36 |
CL | 9.691 |
T12 | 0.821 |
hERG | 0.079 |
Ames | 0.373 |
ROA | 0.034 |
SkinSen | 0.932 |
Carcinogencity | 0.867 |
EI | 0.992 |
Respiratory | 0.054 |
NR-Aromatase | 0.023 |
Antiviral | No |
Prediction | 0.896044 |