Chemoinformaics analysis of 3,5-Dihydroxy-6,7-dimethoxyflavone


Molecular Weight 314.293 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 18
Exact Molecular Weight 314.079 nRing 3
Solubility: LogS -3.791 nHRing 1
Solubility: LogP 3.191 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 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 6 No. of Arom Bond 17
nHA 6 APOL 42.5371
nHD 2 BPOL 20.1209
QED 0.772
Synth 2.263
Natural Product Likeliness 1.209
NR-PPAR-gamma 0.97
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.891
MDCK 0.0000206
BBB 0.018
PPB 0.928265
VDSS 0.694
FU 0.0933174
CYP1A2-inh 0.85
CYP1A2-sub 0.936
CYP2c19-inh 0.402
CYP2c19-sub 0.098
CYP2c9-inh 0.825
CYP2c9-sub 0.755
CYP2d6-inh 0.45
CYP2d6-sub 0.258
CYP3a4-inh 0.474
CYP3a4-sub 0.159
CL 2.131
T12 0.777
hERG 0.078
Ames 0.53
ROA 0.214
SkinSen 0.566
Carcinogencity 0.104
EI 0.725
Respiratory 0.137
NR-Aromatase 0.887
Antiviral Yes
Prediction 0.772294