Chemoinformaics analysis of 3,5,7-TRIHYDROXYFLAVONE


Molecular Weight 270.24 nRot 1
Heavy Atom Molecular Weight 260.16 nRig 18
Exact Molecular Weight 270.053 nRing 3
Solubility: LogS -3.491 nHRing 1
Solubility: LogP 3.26 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 35.7279
nHD 3 BPOL 12.6361
QED 0.632
Synth 2.225
Natural Product Likeliness 1.429
NR-PPAR-gamma 0.97
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.006
HIA 0.007
CACO-2 -4.954
MDCK 0.0000121
BBB 0.02
PPB 0.985925
VDSS 0.482
FU 0.0287821
CYP1A2-inh 0.976
CYP1A2-sub 0.126
CYP2c19-inh 0.3
CYP2c19-sub 0.053
CYP2c9-inh 0.722
CYP2c9-sub 0.811
CYP2d6-inh 0.764
CYP2d6-sub 0.232
CYP3a4-inh 0.515
CYP3a4-sub 0.089
CL 4.435
T12 0.881
hERG 0.043
Ames 0.652
ROA 0.242
SkinSen 0.837
Carcinogencity 0.102
EI 0.927
Respiratory 0.179
NR-Aromatase 0.924
Antiviral Yes
Prediction 0.794172