Chemoinformaics analysis of 4-Vinylphenol
Molecular Weight | 120.151 | nRot | 1 |
Heavy Atom Molecular Weight | 112.087 | nRig | 7 |
Exact Molecular Weight | 120.058 | nRing | 1 |
Solubility: LogS | -1.573 | nHRing | 0 |
Solubility: LogP | 2.31 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 19.4963 |
nHD | 1 | BPOL | 8.02566 |
QED | 0.601 |
Synth | 1.863 |
Natural Product Likeliness | 0.864 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.006 |
CACO-2 | -4.446 |
MDCK | 0.0000222 |
BBB | 0.187 |
PPB | 0.714452 |
VDSS | 1.293 |
FU | 0.212233 |
CYP1A2-inh | 0.866 |
CYP1A2-sub | 0.115 |
CYP2c19-inh | 0.169 |
CYP2c19-sub | 0.276 |
CYP2c9-inh | 0.111 |
CYP2c9-sub | 0.932 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.872 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.265 |
CL | 15.607 |
T12 | 0.876 |
hERG | 0.024 |
Ames | 0.112 |
ROA | 0.567 |
SkinSen | 0.755 |
Carcinogencity | 0.682 |
EI | 0.994 |
Respiratory | 0.439 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.899946 |