Chemoinformaics analysis of 5,3?-dibenzoyloxy-3,6,7,4- teramethoxyflavone


Molecular Weight 448.471 nRot 8
Heavy Atom Molecular Weight 424.279 nRig 24
Exact Molecular Weight 448.152 nRing 4
Solubility: LogS -5.992 nHRing 1
Solubility: LogP 4.293 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 3
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 7 No. of Arom Bond 23
nHA 7 APOL 65.037
nHD 0 BPOL 35.361
QED 0.372
Synth 2.287
Natural Product Likeliness 0.477
NR-PPAR-gamma 0.156
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 1
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.715
MDCK 0.000044
BBB 0.041
PPB 0.904654
VDSS 0.481
FU 0.0516337
CYP1A2-inh 0.314
CYP1A2-sub 0.973
CYP2c19-inh 0.9
CYP2c19-sub 0.451
CYP2c9-inh 0.922
CYP2c9-sub 0.923
CYP2d6-inh 0.01
CYP2d6-sub 0.927
CYP3a4-inh 0.756
CYP3a4-sub 0.897
CL 5.294
T12 0.24
hERG 0.457
Ames 0.401
ROA 0.078
SkinSen 0.699
Carcinogencity 0.14
EI 0.06
Respiratory 0.131
NR-Aromatase 0.79
Antiviral No
Prediction 0.542394