Chemoinformaics analysis of (2E,4E)-Undeca-2,4-dienal


Molecular Weight 166.264 nRot 7
Heavy Atom Molecular Weight 148.12 nRig 3
Exact Molecular Weight 166.136 nRing 0
Solubility: LogS -2.78 nHRing 0
Solubility: LogP 3.042 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 31.1743
nHD 0 BPOL 18.9257
QED 0.322
Synth 2.859
Natural Product Likeliness 2.289
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.03
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.581
MDCK 0.0000236
BBB 0.994
PPB 0.568046
VDSS 1.404
FU 0.226734
CYP1A2-inh 0.547
CYP1A2-sub 0.716
CYP2c19-inh 0.15
CYP2c19-sub 0.752
CYP2c9-inh 0.053
CYP2c9-sub 0.794
CYP2d6-inh 0.044
CYP2d6-sub 0.826
CYP3a4-inh 0.089
CYP3a4-sub 0.204
CL 4.907
T12 0.639
hERG 0.044
Ames 0.867
ROA 0.893
SkinSen 0.985
Carcinogencity 0.655
EI 0.988
Respiratory 0.962
NR-Aromatase 0.522
Antiviral No
Prediction 0.833432