Chemoinformaics analysis of 2,5-Dimethylfuran


Molecular Weight 96.129 nRot 0
Heavy Atom Molecular Weight 88.065 nRig 5
Exact Molecular Weight 96.0575 nRing 1
Solubility: LogS -1.72 nHRing 1
Solubility: LogP 2.15 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 1 APOL 16.1563
nHD 0 BPOL 9.76166
QED 0.48
Synth 1.99
Natural Product Likeliness -0.503
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.054
HIA 0.004
CACO-2 -4.451
MDCK 0.0000198
BBB 0.554
PPB 0.832162
VDSS 3.525
FU 0.345382
CYP1A2-inh 0.904
CYP1A2-sub 0.935
CYP2c19-inh 0.547
CYP2c19-sub 0.92
CYP2c9-inh 0.054
CYP2c9-sub 0.724
CYP2d6-inh 0.065
CYP2d6-sub 0.892
CYP3a4-inh 0.022
CYP3a4-sub 0.531
CL 11.066
T12 0.737
hERG 0.02
Ames 0.028
ROA 0.143
SkinSen 0.083
Carcinogencity 0.747
EI 0.991
Respiratory 0.03
NR-Aromatase 0.005
Antiviral No
Prediction 0.935575