Chemoinformaics analysis of 4-(2-HYDROXYETHYL)BENZENE-1,2-DIOL
Molecular Weight | 154.165 | nRot | 2 |
Heavy Atom Molecular Weight | 144.085 | nRig | 15 |
Exact Molecular Weight | 154.063 | nRing | 1 |
Solubility: LogS | -3.373 | nHRing | 0 |
Solubility: LogP | 3.167 | 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 | 3 | 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 | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 22.4339 |
nHD | 3 | BPOL | 10.0321 |
QED | 0.641 |
Synth | 2.169 |
Natural Product Likeliness | -1.144 |
NR-PPAR-gamma | 0.956 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.001 |
HIA | 0.028 |
CACO-2 | -4.521 |
MDCK | 0.0000572 |
BBB | 0.649 |
PPB | 0.944206 |
VDSS | 1.376 |
FU | 0.0735149 |
CYP1A2-inh | 0.995 |
CYP1A2-sub | 0.685 |
CYP2c19-inh | 0.938 |
CYP2c19-sub | 0.098 |
CYP2c9-inh | 0.627 |
CYP2c9-sub | 0.917 |
CYP2d6-inh | 0.94 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.899 |
CYP3a4-sub | 0.213 |
CL | 3.745 |
T12 | 0.337 |
hERG | 0.036 |
Ames | 0.448 |
ROA | 0.896 |
SkinSen | 0.422 |
Carcinogencity | 0.089 |
EI | 0.958 |
Respiratory | 0.979 |
NR-Aromatase | 0.919 |
Antiviral | No |
Prediction | 0.893492 |