Chemoinformaics analysis of (E)-oct-3-ene-2,7-dione


Molecular Weight 140.182 nRot 4
Heavy Atom Molecular Weight 128.086 nRig 3
Exact Molecular Weight 140.084 nRing 0
Solubility: LogS 0.248 nHRing 0
Solubility: LogP 0.042 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 22.9655
nHD 0 BPOL 13.7745
QED 0.554
Synth 2.548
Natural Product Likeliness 1.924
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.005
HIA 0.012
CACO-2 -4.427
MDCK 0.0000292
BBB 0.997
PPB 0.65426
VDSS 0.57
FU 0.47578
CYP1A2-inh 0.058
CYP1A2-sub 0.515
CYP2c19-inh 0.044
CYP2c19-sub 0.707
CYP2c9-inh 0.014
CYP2c9-sub 0.696
CYP2d6-inh 0.006
CYP2d6-sub 0.646
CYP3a4-inh 0.007
CYP3a4-sub 0.268
CL 5.488
T12 0.866
hERG 0.016
Ames 0.276
ROA 0.231
SkinSen 0.95
Carcinogencity 0.902
EI 0.985
Respiratory 0.805
NR-Aromatase 0.009
Antiviral No
Prediction 0.950486