Chemoinformaics analysis of 2-[3-(4-Hydroxyphenyl)propyl]-5-methoxyphenol


Molecular Weight 258.317 nRot 5
Heavy Atom Molecular Weight 240.173 nRig 12
Exact Molecular Weight 258.126 nRing 2
Solubility: LogS -3.13 nHRing 0
Solubility: LogP 3.545 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 0.865
Synth 1.829
Natural Product Likeliness 0.498
NR-PPAR-gamma 0.323
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.076
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.79
MDCK 0.0000161
BBB 0.07
PPB 0.979685
VDSS 0.973
FU 0.0160501
CYP1A2-inh 0.977
CYP1A2-sub 0.923
CYP2c19-inh 0.961
CYP2c19-sub 0.105
CYP2c9-inh 0.826
CYP2c9-sub 0.961
CYP2d6-inh 0.962
CYP2d6-sub 0.93
CYP3a4-inh 0.684
CYP3a4-sub 0.445
CL 12.66
T12 0.846
hERG 0.103
Ames 0.202
ROA 0.096
SkinSen 0.948
Carcinogencity 0.142
EI 0.98
Respiratory 0.259
NR-Aromatase 0.765
Antiviral No
Prediction 0.631637