Chemoinformaics analysis of (E,E)-2,4-Decadienal


Molecular Weight 152.237 nRot 6
Heavy Atom Molecular Weight 136.109 nRig 3
Exact Molecular Weight 152.12 nRing 0
Solubility: LogS -2.412 nHRing 0
Solubility: LogP 2.583 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 16.9193
QED 0.325
Synth 3.009
Natural Product Likeliness 2.432
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.562
MDCK 0.0000261
BBB 0.992
PPB 0.476425
VDSS 1.185
FU 0.316528
CYP1A2-inh 0.457
CYP1A2-sub 0.679
CYP2c19-inh 0.095
CYP2c19-sub 0.769
CYP2c9-inh 0.031
CYP2c9-sub 0.763
CYP2d6-inh 0.028
CYP2d6-sub 0.832
CYP3a4-inh 0.05
CYP3a4-sub 0.212
CL 5.601
T12 0.687
hERG 0.037
Ames 0.884
ROA 0.891
SkinSen 0.984
Carcinogencity 0.648
EI 0.989
Respiratory 0.961
NR-Aromatase 0.483
Antiviral No
Prediction 0.932189