Chemoinformaics analysis of (2E,4E)-HEXADECA-2,4-DIENOIC ACID


Molecular Weight 252.398 nRot 12
Heavy Atom Molecular Weight 224.174 nRig 21
Exact Molecular Weight 252.209 nRing 0
Solubility: LogS -7.034 nHRing 0
Solubility: LogP 7.715 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 46.9942
nHD 1 BPOL 28.9578
QED 0.438
Synth 4.627
Natural Product Likeliness 2.312
NR-PPAR-gamma 0.001
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0
HIA 0.006
CACO-2 -4.789
MDCK 0.00000537
BBB 0.49
PPB 0.98726
VDSS 3.501
FU 0.0130823
CYP1A2-inh 0.051
CYP1A2-sub 0.582
CYP2c19-inh 0.07
CYP2c19-sub 0.912
CYP2c9-inh 0.09
CYP2c9-sub 0.214
CYP2d6-inh 0.011
CYP2d6-sub 0.899
CYP3a4-inh 0.297
CYP3a4-sub 0.705
CL 15.418
T12 0.019
hERG 0.03
Ames 0.039
ROA 0.055
SkinSen 0.569
Carcinogencity 0.011
EI 0.011
Respiratory 0.225
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.77575