Chemoinformaics analysis of 3-[(E)-(1,3-Benzodioxole-5-yl)methylene]-4-piperonyltetrahydrofuran-2-one


Molecular Weight 352.342 nRot 3
Heavy Atom Molecular Weight 336.214 nRig 27
Exact Molecular Weight 352.095 nRing 5
Solubility: LogS -5.715 nHRing 3
Solubility: LogP 3.742 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 48.8807
nHD 0 BPOL 25.5993
QED 0.625
Synth 3.098
Natural Product Likeliness 0.901
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0
HIA 0.002
CACO-2 -4.877
MDCK 0.000024
BBB 0.043
PPB 0.997032
VDSS 0.662
FU 0.0178155
CYP1A2-inh 0.988
CYP1A2-sub 0.148
CYP2c19-inh 0.982
CYP2c19-sub 0.103
CYP2c9-inh 0.916
CYP2c9-sub 0.85
CYP2d6-inh 0.986
CYP2d6-sub 0.884
CYP3a4-inh 0.98
CYP3a4-sub 0.304
CL 17.091
T12 0.178
hERG 0.072
Ames 0.543
ROA 0.111
SkinSen 0.595
Carcinogencity 0.891
EI 0.29
Respiratory 0.272
NR-Aromatase 0.075
Antiviral No
Prediction 0.729952