Chemoinformaics analysis of 3(2H)-Furanone, 5-methyl-2-octyl-


Molecular Weight 210.317 nRot 7
Heavy Atom Molecular Weight 188.141 nRig 5
Exact Molecular Weight 210.162 nRing 1
Solubility: LogS -4.27 nHRing 1
Solubility: LogP 5.133 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 37.9834
nHD 0 BPOL 24.6746
QED 0.684
Synth 2.428
Natural Product Likeliness 0.561
NR-PPAR-gamma 0.546
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.666
MDCK 0.0000181
BBB 0.67
PPB 0.977072
VDSS 3.737
FU 0.0265409
CYP1A2-inh 0.962
CYP1A2-sub 0.846
CYP2c19-inh 0.794
CYP2c19-sub 0.491
CYP2c9-inh 0.466
CYP2c9-sub 0.956
CYP2d6-inh 0.446
CYP2d6-sub 0.869
CYP3a4-inh 0.265
CYP3a4-sub 0.175
CL 8.661
T12 0.529
hERG 0.012
Ames 0.077
ROA 0.121
SkinSen 0.522
Carcinogencity 0.057
EI 0.967
Respiratory 0.7
NR-Aromatase 0.686
Antiviral Yes
Prediction 0.681893