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


Molecular Weight 258.317 nRot 5
Heavy Atom Molecular Weight 240.173 nRig 12
Exact Molecular Weight 258.126 nRing 2
Solubility: LogS -3.202 nHRing 0
Solubility: LogP 3.382 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 1.851
Natural Product Likeliness 0.565
NR-PPAR-gamma 0.052
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.05
Pgp-sub 0.006
HIA 0.006
CACO-2 -4.78
MDCK 0.0000176
BBB 0.06
PPB 0.965112
VDSS 1.158
FU 0.0239863
CYP1A2-inh 0.985
CYP1A2-sub 0.915
CYP2c19-inh 0.965
CYP2c19-sub 0.144
CYP2c9-inh 0.841
CYP2c9-sub 0.962
CYP2d6-inh 0.969
CYP2d6-sub 0.926
CYP3a4-inh 0.716
CYP3a4-sub 0.432
CL 12.999
T12 0.883
hERG 0.134
Ames 0.092
ROA 0.107
SkinSen 0.946
Carcinogencity 0.19
EI 0.98
Respiratory 0.213
NR-Aromatase 0.746
Antiviral No
Prediction 0.639092