Chemoinformaics analysis of 1-(2-Furyl)propane-1,2-dione


Molecular Weight 138.122 nRot 2
Heavy Atom Molecular Weight 132.074 nRig 7
Exact Molecular Weight 138.032 nRing 1
Solubility: LogS -1.194 nHRing 1
Solubility: LogP 0.634 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 3 APOL 18.0968
nHD 0 BPOL 9.49124
QED 0.453
Synth 2.303
Natural Product Likeliness -0.633
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.038
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.388
MDCK 0.0000228
BBB 0.141
PPB 0.853515
VDSS 0.76
FU 0.232413
CYP1A2-inh 0.928
CYP1A2-sub 0.556
CYP2c19-inh 0.314
CYP2c19-sub 0.112
CYP2c9-inh 0.111
CYP2c9-sub 0.215
CYP2d6-inh 0.009
CYP2d6-sub 0.205
CYP3a4-inh 0.008
CYP3a4-sub 0.217
CL 6.235
T12 0.737
hERG 0.092
Ames 0.526
ROA 0.901
SkinSen 0.194
Carcinogencity 0.849
EI 0.994
Respiratory 0.908
NR-Aromatase 0.009
Antiviral No
Prediction 0.897672