Chemoinformaics analysis of 2,5,9-TRIMETHYLFURO[3,2-G]CHROMEN-7-ONE


Molecular Weight 228.247 nRot 0
Heavy Atom Molecular Weight 216.151 nRig 7
Exact Molecular Weight 228.079 nRing 3
Solubility: LogS -2.354 nHRing 2
Solubility: LogP 2.344 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 3 APOL 33.7875
nHD 0 BPOL 16.3785
QED 0.693
Synth 2
Natural Product Likeliness 1.008
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0
HIA 0.007
CACO-2 -4.387
MDCK 0.0000303
BBB 0.173
PPB 0.917667
VDSS 0.831
FU 0.0322174
CYP1A2-inh 0.923
CYP1A2-sub 0.942
CYP2c19-inh 0.739
CYP2c19-sub 0.647
CYP2c9-inh 0.334
CYP2c9-sub 0.877
CYP2d6-inh 0.856
CYP2d6-sub 0.916
CYP3a4-inh 0.392
CYP3a4-sub 0.391
CL 14.201
T12 0.869
hERG 0.024
Ames 0.06
ROA 0.103
SkinSen 0.821
Carcinogencity 0.82
EI 0.978
Respiratory 0.485
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.647481