Chemoinformaics analysis of 2,3-DIHYDROOCHNAFLAVONE 7-O-METHYL ETHER


Molecular Weight 554.507 nRot 5
Heavy Atom Molecular Weight 532.331 nRig 36
Exact Molecular Weight 554.121 nRing 6
Solubility: LogS -5.544 nHRing 2
Solubility: LogP 5.789 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 28
No. of Oxygen atom 10 No. of Arom Bond 29
nHA 10 APOL 74.4594
nHD 4 BPOL 30.7506
QED 0.21
Synth 3.384
Natural Product Likeliness 1.337
NR-PPAR-gamma 0.986
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.081
Pgp-sub 0.009
HIA 0.188
CACO-2 -5.122
MDCK 0.0000169
BBB 0.003
PPB 0.983867
VDSS 0.387
FU 0.0220438
CYP1A2-inh 0.659
CYP1A2-sub 0.471
CYP2c19-inh 0.95
CYP2c19-sub 0.048
CYP2c9-inh 0.878
CYP2c9-sub 0.959
CYP2d6-inh 0.105
CYP2d6-sub 0.864
CYP3a4-inh 0.495
CYP3a4-sub 0.14
CL 5.691
T12 0.297
hERG 0.084
Ames 0.556
ROA 0.936
SkinSen 0.949
Carcinogencity 0.355
EI 0.897
Respiratory 0.44
NR-Aromatase 0.848
Antiviral Yes
Prediction 0.674736