Chemoinformaics analysis of (E)-OCTADEC-5-ENAL


Molecular Weight 266.469 nRot 15
Heavy Atom Molecular Weight 232.197 nRig 3
Exact Molecular Weight 266.261 nRing 0
Solubility: LogS -1.257 nHRing 0
Solubility: LogP 1.143 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 53.533
nHD 0 BPOL 34.977
QED 0.526
Synth 3.163
Natural Product Likeliness 1.769
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.01
HIA 0.007
CACO-2 -4.466
MDCK 0.0000316
BBB 0.969
PPB 0.665572
VDSS 0.817
FU 0.322801
CYP1A2-inh 0.171
CYP1A2-sub 0.743
CYP2c19-inh 0.078
CYP2c19-sub 0.888
CYP2c9-inh 0.016
CYP2c9-sub 0.778
CYP2d6-inh 0.013
CYP2d6-sub 0.915
CYP3a4-inh 0.013
CYP3a4-sub 0.275
CL 7.37
T12 0.844
hERG 0.019
Ames 0.093
ROA 0.484
SkinSen 0.958
Carcinogencity 0.774
EI 0.991
Respiratory 0.907
NR-Aromatase 0.099
Antiviral Yes
Prediction 0.626783