Chemoinformaics analysis of 2-(3-METHOXYPHENYL)ETHANOL
Molecular Weight | 152.193 | nRot | 3 |
Heavy Atom Molecular Weight | 140.097 | nRig | 6 |
Exact Molecular Weight | 152.084 | nRing | 1 |
Solubility: LogS | -1.597 | nHRing | 0 |
Solubility: LogP | 1.476 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | 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 | 12 | 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 | 24.6355 |
nHD | 1 | BPOL | 13.7745 |
QED | 0.705 |
Synth | 1.499 |
Natural Product Likeliness | 0.034 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.019 |
HIA | 0.007 |
CACO-2 | -4.195 |
MDCK | 0.0000236 |
BBB | 0.894 |
PPB | 0.440679 |
VDSS | 2.299 |
FU | 0.289246 |
CYP1A2-inh | 0.898 |
CYP1A2-sub | 0.907 |
CYP2c19-inh | 0.556 |
CYP2c19-sub | 0.614 |
CYP2c9-inh | 0.074 |
CYP2c9-sub | 0.778 |
CYP2d6-inh | 0.198 |
CYP2d6-sub | 0.858 |
CYP3a4-inh | 0.131 |
CYP3a4-sub | 0.404 |
CL | 10.134 |
T12 | 0.818 |
hERG | 0.07 |
Ames | 0.032 |
ROA | 0.011 |
SkinSen | 0.742 |
Carcinogencity | 0.284 |
EI | 0.991 |
Respiratory | 0.027 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.916522 |