Chemoinformaics analysis of 2-Acetyl-5-methylfuran


Molecular Weight 124.139 nRot 1
Heavy Atom Molecular Weight 116.075 nRig 6
Exact Molecular Weight 124.052 nRing 1
Solubility: LogS -1.294 nHRing 1
Solubility: LogP 1.318 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 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 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 18.6283
nHD 0 BPOL 10.6297
QED 0.534
Synth 2.061
Natural Product Likeliness -0.657
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.007
HIA 0.005
CACO-2 -4.557
MDCK 0.0000173
BBB 0.208
PPB 0.805637
VDSS 1.361
FU 0.397262
CYP1A2-inh 0.965
CYP1A2-sub 0.938
CYP2c19-inh 0.779
CYP2c19-sub 0.657
CYP2c9-inh 0.191
CYP2c9-sub 0.725
CYP2d6-inh 0.021
CYP2d6-sub 0.664
CYP3a4-inh 0.017
CYP3a4-sub 0.39
CL 6.134
T12 0.789
hERG 0.044
Ames 0.14
ROA 0.54
SkinSen 0.092
Carcinogencity 0.872
EI 0.991
Respiratory 0.192
NR-Aromatase 0.006
Antiviral No
Prediction 0.921172