Chemoinformaics analysis of 2,4-OCTADIENAL, (E,Z)-


Molecular Weight 124.183 nRot 4
Heavy Atom Molecular Weight 112.087 nRig 3
Exact Molecular Weight 124.089 nRing 0
Solubility: LogS -1.305 nHRing 0
Solubility: LogP 1.582 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 22.1635
nHD 0 BPOL 12.9065
QED 0.414
Synth 3.374
Natural Product Likeliness 2.499
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.495
MDCK 0.0000281
BBB 0.981
PPB 0.357913
VDSS 1.081
FU 0.552058
CYP1A2-inh 0.109
CYP1A2-sub 0.397
CYP2c19-inh 0.035
CYP2c19-sub 0.652
CYP2c9-inh 0.007
CYP2c9-sub 0.636
CYP2d6-inh 0.012
CYP2d6-sub 0.869
CYP3a4-inh 0.016
CYP3a4-sub 0.209
CL 6.356
T12 0.744
hERG 0.02
Ames 0.911
ROA 0.864
SkinSen 0.98
Carcinogencity 0.727
EI 0.991
Respiratory 0.952
NR-Aromatase 0.424
Antiviral No
Prediction 0.955486