Chemoinformaics analysis of Guaiacol (2-Methoxyphenol)
Molecular Weight | 124.139 | nRot | 1 |
Heavy Atom Molecular Weight | 116.075 | nRig | 6 |
Exact Molecular Weight | 124.052 | nRing | 1 |
Solubility: LogS | -0.685 | nHRing | 0 |
Solubility: LogP | 1.411 | 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 | 2 | 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 | 7 | 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 | 18.6283 |
nHD | 1 | BPOL | 9.76166 |
QED | 0.613 |
Synth | 1.319 |
Natural Product Likeliness | 0.504 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.02 |
HIA | 0.005 |
CACO-2 | -4.337 |
MDCK | 0.0000288 |
BBB | 0.287 |
PPB | 0.742539 |
VDSS | 1.262 |
FU | 0.18215 |
CYP1A2-inh | 0.85 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.367 |
CYP2c19-sub | 0.789 |
CYP2c9-inh | 0.079 |
CYP2c9-sub | 0.849 |
CYP2d6-inh | 0.322 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.324 |
CL | 13.024 |
T12 | 0.907 |
hERG | 0.029 |
Ames | 0.115 |
ROA | 0.298 |
SkinSen | 0.701 |
Carcinogencity | 0.79 |
EI | 0.993 |
Respiratory | 0.615 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.904946 |