Chemoinformaics analysis of 8-(?,?,?­dimethylallyl)5-hydroxy-7,2?,4?,6?-tetramethoxyflavanone


Molecular Weight 328.32 nRot 4
Heavy Atom Molecular Weight 312.192 nRig 18
Exact Molecular Weight 328.095 nRing 3
Solubility: LogS -4.001 nHRing 1
Solubility: LogP 3.058 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 45.5407
nHD 1 BPOL 23.8633
QED 0.792
Synth 2.291
Natural Product Likeliness 1.023
NR-PPAR-gamma 0.934
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.812
Pgp-sub 0.011
HIA 0.021
CACO-2 -4.784
MDCK 0.0000245
BBB 0.052
PPB 0.823853
VDSS 0.801
FU 0.150158
CYP1A2-inh 0.974
CYP1A2-sub 0.965
CYP2c19-inh 0.859
CYP2c19-sub 0.451
CYP2c9-inh 0.767
CYP2c9-sub 0.934
CYP2d6-inh 0.625
CYP2d6-sub 0.937
CYP3a4-inh 0.823
CYP3a4-sub 0.362
CL 5.357
T12 0.308
hERG 0.073
Ames 0.562
ROA 0.078
SkinSen 0.103
Carcinogencity 0.038
EI 0.783
Respiratory 0.478
NR-Aromatase 0.857
Antiviral Yes
Prediction 0.852181