Chemoinformaics analysis of 7,8-Dimethoxyflavanone


Molecular Weight 284.311 nRot 3
Heavy Atom Molecular Weight 268.183 nRig 18
Exact Molecular Weight 284.105 nRing 3
Solubility: LogS -4.278 nHRing 1
Solubility: LogP 2.931 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 42.2667
nHD 0 BPOL 22.1273
QED 0.866
Synth 2.612
Natural Product Likeliness 1.117
NR-PPAR-gamma 0.225
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.993
Pgp-sub 0
HIA 0.004
CACO-2 -4.578
MDCK 0.0000178
BBB 0.388
PPB 0.933379
VDSS 0.476
FU 0.0431583
CYP1A2-inh 0.57
CYP1A2-sub 0.874
CYP2c19-inh 0.964
CYP2c19-sub 0.789
CYP2c9-inh 0.886
CYP2c9-sub 0.851
CYP2d6-inh 0.085
CYP2d6-sub 0.801
CYP3a4-inh 0.729
CYP3a4-sub 0.698
CL 5.991
T12 0.249
hERG 0.119
Ames 0.417
ROA 0.364
SkinSen 0.433
Carcinogencity 0.579
EI 0.2
Respiratory 0.571
NR-Aromatase 0.311
Antiviral Yes
Prediction 0.768045