Chemoinformaics analysis of 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)- pectolinarigenin


Molecular Weight 314.293 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 18
Exact Molecular Weight 314.079 nRing 3
Solubility: LogS -3.751 nHRing 1
Solubility: LogP 3.505 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 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 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 42.5371
nHD 2 BPOL 20.1209
QED 0.772
Synth 2.276
Natural Product Likeliness 1.196
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.978
Pgp-sub 0.036
HIA 0.015
CACO-2 -4.822
MDCK 0.0000154
BBB 0.007
PPB 0.940708
VDSS 0.628
FU 0.102266
CYP1A2-inh 0.961
CYP1A2-sub 0.944
CYP2c19-inh 0.787
CYP2c19-sub 0.083
CYP2c9-inh 0.817
CYP2c9-sub 0.908
CYP2d6-inh 0.62
CYP2d6-sub 0.89
CYP3a4-inh 0.548
CYP3a4-sub 0.242
CL 3.292
T12 0.537
hERG 0.086
Ames 0.575
ROA 0.066
SkinSen 0.819
Carcinogencity 0.165
EI 0.842
Respiratory 0.524
NR-Aromatase 0.86
Antiviral Yes
Prediction 0.789403