Chemoinformaics analysis of 4-[2-[2-(4-HYDROXYPHENYL)ETHOXY]ETHYL]PHENOL


Molecular Weight 258.317 nRot 6
Heavy Atom Molecular Weight 240.173 nRig 7
Exact Molecular Weight 258.126 nRing 2
Solubility: LogS -1.139 nHRing 0
Solubility: LogP -2.402 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 41.1283
nHD 2 BPOL 19.7937
QED 0.569
Synth 3.976
Natural Product Likeliness 0.718
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.022
HIA 0.845
CACO-2 -6.069
MDCK 0.000433187
BBB 0.487
PPB 0.168826
VDSS 0.346
FU 0.693979
CYP1A2-inh 0.006
CYP1A2-sub 0.034
CYP2c19-inh 0.031
CYP2c19-sub 0.042
CYP2c9-inh 0.126
CYP2c9-sub 0.251
CYP2d6-inh 0.049
CYP2d6-sub 0.137
CYP3a4-inh 0.02
CYP3a4-sub 0.045
CL 4.158
T12 0.694
hERG 0.013
Ames 0.014
ROA 0.024
SkinSen 0.473
Carcinogencity 0.164
EI 0.05
Respiratory 0.113
NR-Aromatase 0.006
Antiviral No
Prediction 0.599199