Chemoinformaics analysis of 3-(Benzyloxy)phenol
Molecular Weight | 200.237 | nRot | 3 |
Heavy Atom Molecular Weight | 188.141 | nRig | 2 |
Exact Molecular Weight | 200.084 | nRing | 2 |
Solubility: LogS | -2.129 | nHRing | 0 |
Solubility: LogP | 2.796 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 2 |
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 | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 31.3155 |
nHD | 1 | BPOL | 13.7745 |
QED | 0.423 |
Synth | 3.356 |
Natural Product Likeliness | 2.342 |
NR-PPAR-gamma | 0.88 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.31 |
MDCK | 0.0000268 |
BBB | 0.996 |
PPB | 0.367486 |
VDSS | 2.863 |
FU | 0.531753 |
CYP1A2-inh | 0.337 |
CYP1A2-sub | 0.576 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.571 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.792 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.565 |
CYP3a4-inh | 0.094 |
CYP3a4-sub | 0.18 |
CL | 11.385 |
T12 | 0.768 |
hERG | 0.036 |
Ames | 0.013 |
ROA | 0.005 |
SkinSen | 0.974 |
Carcinogencity | 0.095 |
EI | 0.995 |
Respiratory | 0.317 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.632904 |