Chemoinformaics analysis of 4-Vinylguaiacol
Molecular Weight | 150.177 | nRot | 2 |
Heavy Atom Molecular Weight | 140.097 | nRig | 7 |
Exact Molecular Weight | 150.068 | nRing | 1 |
Solubility: LogS | -2.071 | nHRing | 0 |
Solubility: LogP | 2.251 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 23.3019 |
nHD | 1 | BPOL | 11.7681 |
QED | 0.699 |
Synth | 1.931 |
Natural Product Likeliness | 1.011 |
NR-PPAR-gamma | 0.057 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.169 |
HIA | 0.005 |
CACO-2 | -4.453 |
MDCK | 0.0000234 |
BBB | 0.344 |
PPB | 0.872596 |
VDSS | 0.918 |
FU | 0.112989 |
CYP1A2-inh | 0.901 |
CYP1A2-sub | 0.888 |
CYP2c19-inh | 0.102 |
CYP2c19-sub | 0.682 |
CYP2c9-inh | 0.096 |
CYP2c9-sub | 0.882 |
CYP2d6-inh | 0.051 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.06 |
CYP3a4-sub | 0.337 |
CL | 13.581 |
T12 | 0.874 |
hERG | 0.024 |
Ames | 0.1 |
ROA | 0.348 |
SkinSen | 0.596 |
Carcinogencity | 0.73 |
EI | 0.99 |
Respiratory | 0.787 |
NR-Aromatase | 0.038 |
Antiviral | No |
Prediction | 0.890738 |