Chemoinformaics analysis of (2E,4E)-2,4-Decadienoic acid


Molecular Weight 168.236 nRot 6
Heavy Atom Molecular Weight 152.108 nRig 3
Exact Molecular Weight 168.115 nRing 0
Solubility: LogS -2.453 nHRing 0
Solubility: LogP 2.785 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 1 APOL 28.9727
nHD 1 BPOL 16.9193
QED 0.489
Synth 2.715
Natural Product Likeliness 2.045
NR-PPAR-gamma 0.11
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.008
CACO-2 -4.591
MDCK 0.0000304
BBB 0.798
PPB 0.926409
VDSS 0.229
FU 0.0892312
CYP1A2-inh 0.035
CYP1A2-sub 0.33
CYP2c19-inh 0.022
CYP2c19-sub 0.223
CYP2c9-inh 0.022
CYP2c9-sub 0.969
CYP2d6-inh 0.004
CYP2d6-sub 0.413
CYP3a4-inh 0.011
CYP3a4-sub 0.065
CL 3.07
T12 0.833
hERG 0.032
Ames 0.03
ROA 0.86
SkinSen 0.957
Carcinogencity 0.667
EI 0.983
Respiratory 0.94
NR-Aromatase 0.043
Antiviral No
Prediction 0.941962