Chemoinformaics analysis of 2-Ethyl-5-methylfuran


Molecular Weight 110.156 nRot 1
Heavy Atom Molecular Weight 100.076 nRig 5
Exact Molecular Weight 110.073 nRing 1
Solubility: LogS -2.473 nHRing 1
Solubility: LogP 2.701 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 1 No. of Arom Bond 5
nHA 1 APOL 19.1599
nHD 0 BPOL 11.7681
QED 0.54
Synth 1.963
Natural Product Likeliness -1.239
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.025
HIA 0.004
CACO-2 -4.524
MDCK 0.0000209
BBB 0.531
PPB 0.906669
VDSS 3.53
FU 0.188904
CYP1A2-inh 0.973
CYP1A2-sub 0.947
CYP2c19-inh 0.669
CYP2c19-sub 0.891
CYP2c9-inh 0.227
CYP2c9-sub 0.781
CYP2d6-inh 0.139
CYP2d6-sub 0.881
CYP3a4-inh 0.037
CYP3a4-sub 0.521
CL 9.444
T12 0.657
hERG 0.038
Ames 0.049
ROA 0.077
SkinSen 0.119
Carcinogencity 0.708
EI 0.986
Respiratory 0.106
NR-Aromatase 0.005
Antiviral No
Prediction 0.936743