Chemoinformaics analysis of 5-methoxy-6,7-methylenedioxyflavone


Molecular Weight 296.278 nRot 2
Heavy Atom Molecular Weight 284.182 nRig 22
Exact Molecular Weight 296.068 nRing 4
Solubility: LogS -4.927 nHRing 2
Solubility: LogP 3.669 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 5 No. of Arom Bond 17
nHA 5 APOL 40.4015
nHD 0 BPOL 19.8505
QED 0.727
Synth 2.351
Natural Product Likeliness 1.19
NR-PPAR-gamma 0.236
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0
HIA 0.002
CACO-2 -4.638
MDCK 0.0000211
BBB 0.04
PPB 0.926211
VDSS 0.624
FU 0.0502437
CYP1A2-inh 0.978
CYP1A2-sub 0.569
CYP2c19-inh 0.961
CYP2c19-sub 0.129
CYP2c9-inh 0.853
CYP2c9-sub 0.919
CYP2d6-inh 0.843
CYP2d6-sub 0.867
CYP3a4-inh 0.903
CYP3a4-sub 0.169
CL 6.992
T12 0.201
hERG 0.127
Ames 0.67
ROA 0.063
SkinSen 0.55
Carcinogencity 0.897
EI 0.659
Respiratory 0.426
NR-Aromatase 0.701
Antiviral Yes
Prediction 0.789674