Chemoinformaics analysis of 3-[2-(3-HYDROXYPHENYL)ETHYL]-5-METHOXYPHENOL


Molecular Weight 244.29 nRot 4
Heavy Atom Molecular Weight 228.162 nRig 12
Exact Molecular Weight 244.11 nRing 2
Solubility: LogS -2.973 nHRing 0
Solubility: LogP 3.186 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 38.1247
nHD 2 BPOL 17.7873
QED 0.869
Synth 1.938
Natural Product Likeliness 0.602
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.358
Pgp-sub 0.006
HIA 0.008
CACO-2 -4.883
MDCK 0.0000148
BBB 0.072
PPB 0.960837
VDSS 1.505
FU 0.032958
CYP1A2-inh 0.979
CYP1A2-sub 0.872
CYP2c19-inh 0.96
CYP2c19-sub 0.113
CYP2c9-inh 0.739
CYP2c9-sub 0.965
CYP2d6-inh 0.973
CYP2d6-sub 0.903
CYP3a4-inh 0.836
CYP3a4-sub 0.203
CL 12.722
T12 0.893
hERG 0.147
Ames 0.021
ROA 0.038
SkinSen 0.954
Carcinogencity 0.041
EI 0.98
Respiratory 0.167
NR-Aromatase 0.021
Antiviral No
Prediction 0.671597