Chemoinformaics analysis of 5-Hydroxy-6-methoxy-2-methyl-3-phenylbenzofuran


Molecular Weight 254.285 nRot 2
Heavy Atom Molecular Weight 240.173 nRig 16
Exact Molecular Weight 254.094 nRing 3
Solubility: LogS -5.129 nHRing 1
Solubility: LogP 3.89 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 15
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 3 APOL 38.4611
nHD 1 BPOL 17.5169
QED 0.748
Synth 2.008
Natural Product Likeliness 0.43
NR-PPAR-gamma 0.81
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.264
HIA 0.004
CACO-2 -4.799
MDCK 0.0000275
BBB 0.135
PPB 0.97944
VDSS 0.645
FU 0.021859
CYP1A2-inh 0.981
CYP1A2-sub 0.929
CYP2c19-inh 0.916
CYP2c19-sub 0.152
CYP2c9-inh 0.65
CYP2c9-sub 0.91
CYP2d6-inh 0.869
CYP2d6-sub 0.917
CYP3a4-inh 0.692
CYP3a4-sub 0.503
CL 8.996
T12 0.389
hERG 0.048
Ames 0.657
ROA 0.135
SkinSen 0.442
Carcinogencity 0.38
EI 0.9
Respiratory 0.426
NR-Aromatase 0.899
Antiviral Yes
Prediction 0.764874