Chemoinformaics analysis of 5,6-dihydroxy-7-methoxyflavone 6-O-b-D-xylopyranoside


Molecular Weight 416.382 nRot 4
Heavy Atom Molecular Weight 396.222 nRig 24
Exact Molecular Weight 416.111 nRing 4
Solubility: LogS -3.518 nHRing 2
Solubility: LogP 1.734 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 9 APOL 55.6239
nHD 4 BPOL 27.8761
QED 0.49
Synth 3.69
Natural Product Likeliness 1.582
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.056
Pgp-sub 0.634
HIA 0.431
CACO-2 -5.412
MDCK 0.0000177
BBB 0.38
PPB 0.785957
VDSS 0.995
FU 0.136714
CYP1A2-inh 0.055
CYP1A2-sub 0.274
CYP2c19-inh 0.018
CYP2c19-sub 0.199
CYP2c9-inh 0.023
CYP2c9-sub 0.557
CYP2d6-inh 0.011
CYP2d6-sub 0.232
CYP3a4-inh 0.026
CYP3a4-sub 0.075
CL 1.784
T12 0.282
hERG 0.07
Ames 0.524
ROA 0.034
SkinSen 0.144
Carcinogencity 0.534
EI 0.016
Respiratory 0.048
NR-Aromatase 0.864
Antiviral Yes
Prediction 0.917708