Chemoinformaics analysis of 8-Formyl-2,5,7-trihydroxy-6-methylflavanone


Molecular Weight 314.293 nRot 2
Heavy Atom Molecular Weight 300.181 nRig 19
Exact Molecular Weight 314.079 nRing 3
Solubility: LogS -3.55 nHRing 1
Solubility: LogP 2.876 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 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
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 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 42.5371
nHD 3 BPOL 17.5169
QED 0.733
Synth 3.436
Natural Product Likeliness 1.828
NR-PPAR-gamma 0.847
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0
HIA 0.022
CACO-2 -5.015
MDCK 0.0000148
BBB 0.226
PPB 0.956413
VDSS 0.736
FU 0.0180392
CYP1A2-inh 0.316
CYP1A2-sub 0.166
CYP2c19-inh 0.092
CYP2c19-sub 0.222
CYP2c9-inh 0.265
CYP2c9-sub 0.726
CYP2d6-inh 0.074
CYP2d6-sub 0.203
CYP3a4-inh 0.149
CYP3a4-sub 0.278
CL 3.716
T12 0.276
hERG 0.008
Ames 0.038
ROA 0.124
SkinSen 0.829
Carcinogencity 0.144
EI 0.419
Respiratory 0.44
NR-Aromatase 0.819
Antiviral Yes
Prediction 0.840444