Chemoinformaics analysis of DOCECA-2E,4E,8Z,10E/Z-TETRAENOIC-ACID-ISOBUTYLAMIDES


Molecular Weight 338.576 nRot 19
Heavy Atom Molecular Weight 296.24 nRig 2
Exact Molecular Weight 338.318 nRing 0
Solubility: LogS -6.266 nHRing 0
Solubility: LogP 8.869 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 66 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 66.3493
nHD 1 BPOL 43.0027
QED 0.194
Synth 2.191
Natural Product Likeliness 0.876
NR-PPAR-gamma 0.965
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.009
CACO-2 -5.011
MDCK 0.0000177
BBB 0.03
PPB 0.992524
VDSS 0.995
FU 0.00974786
CYP1A2-inh 0.218
CYP1A2-sub 0.158
CYP2c19-inh 0.279
CYP2c19-sub 0.056
CYP2c9-inh 0.109
CYP2c9-sub 0.992
CYP2d6-inh 0.008
CYP2d6-sub 0.035
CYP3a4-inh 0.088
CYP3a4-sub 0.01
CL 2.759
T12 0.271
hERG 0.072
Ames 0.004
ROA 0.009
SkinSen 0.959
Carcinogencity 0.072
EI 0.968
Respiratory 0.8
NR-Aromatase 0.325
Antiviral No
Prediction 0.575712