Chemoinformaics analysis of 7,3,4-TRIHYDROXY-3,8-DIMETHOXYFLAVONE


Molecular Weight 330.292 nRot 3
Heavy Atom Molecular Weight 316.18 nRig 18
Exact Molecular Weight 330.074 nRing 3
Solubility: LogS -3.948 nHRing 1
Solubility: LogP 2.614 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 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 7 No. of Arom Bond 17
nHA 7 APOL 43.3391
nHD 3 BPOL 20.1209
QED 0.633
Synth 2.498
Natural Product Likeliness 1.26
NR-PPAR-gamma 0.935
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.94
Pgp-sub 0.001
HIA 0.027
CACO-2 -4.94
MDCK 0.0000151
BBB 0.008
PPB 0.925379
VDSS 0.63
FU 0.1243
CYP1A2-inh 0.934
CYP1A2-sub 0.897
CYP2c19-inh 0.13
CYP2c19-sub 0.061
CYP2c9-inh 0.603
CYP2c9-sub 0.784
CYP2d6-inh 0.262
CYP2d6-sub 0.34
CYP3a4-inh 0.402
CYP3a4-sub 0.17
CL 8.619
T12 0.908
hERG 0.009
Ames 0.744
ROA 0.366
SkinSen 0.75
Carcinogencity 0.332
EI 0.901
Respiratory 0.218
NR-Aromatase 0.889
Antiviral Yes
Prediction 0.859939