Chemoinformaics analysis of (5Z)-5-[(Z)-HEX-4-EN-2-YNYLIDENE]FURAN-2-ONE


Molecular Weight 160.172 nRot 0
Heavy Atom Molecular Weight 152.108 nRig 1
Exact Molecular Weight 160.052 nRing 1
Solubility: LogS -3.2 nHRing 1
Solubility: LogP 3.946 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 23.6383
nHD 0 BPOL 10.6297
QED 0.485
Synth 1.783
Natural Product Likeliness 0.575
NR-PPAR-gamma 0.957
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.045
Pgp-sub 0.001
HIA 0.011
CACO-2 -5.234
MDCK 0.0000386
BBB 0.833
PPB 0.945629
VDSS 0.408
FU 0.024862
CYP1A2-inh 0.07
CYP1A2-sub 0.174
CYP2c19-inh 0.028
CYP2c19-sub 0.065
CYP2c9-inh 0.125
CYP2c9-sub 0.979
CYP2d6-inh 0.003
CYP2d6-sub 0.065
CYP3a4-inh 0.009
CYP3a4-sub 0.022
CL 3.279
T12 0.794
hERG 0.03
Ames 0.005
ROA 0.022
SkinSen 0.854
Carcinogencity 0.112
EI 0.983
Respiratory 0.232
NR-Aromatase 0.086
Antiviral No
Prediction 0.903106