Chemoinformaics analysis of 4-[2-(3-Hydroxyphenyl)ethyl]-2,6-dimethoxyphenol


Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 17
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -3.633 nHRing 2
Solubility: LogP 3.07 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 25.813
QED 0.545
Synth 2.944
Natural Product Likeliness 1.464
NR-PPAR-gamma 0.96
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.795
HIA 0.038
CACO-2 -5.159
MDCK 0.00000979
BBB 0.006
PPB 0.931252
VDSS 0.731
FU 0.126619
CYP1A2-inh 0.87
CYP1A2-sub 0.878
CYP2c19-inh 0.031
CYP2c19-sub 0.061
CYP2c9-inh 0.099
CYP2c9-sub 0.745
CYP2d6-inh 0.148
CYP2d6-sub 0.518
CYP3a4-inh 0.107
CYP3a4-sub 0.112
CL 11.093
T12 0.929
hERG 0.173
Ames 0.179
ROA 0.068
SkinSen 0.888
Carcinogencity 0.032
EI 0.919
Respiratory 0.399
NR-Aromatase 0.901
Antiviral Yes
Prediction 0.909312