Chemoinformaics analysis of DODECA-TRANS-2-TRANS-4-DIENOIC-ACID-ISOBUTYLAMIDE


Molecular Weight 194.274 nRot 7
Heavy Atom Molecular Weight 176.13 nRig 4
Exact Molecular Weight 194.131 nRing 0
Solubility: LogS -3.167 nHRing 0
Solubility: LogP 3.985 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 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 12 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 33.6463
nHD 1 BPOL 18.9257
QED 0.383
Synth 2.62
Natural Product Likeliness 1.886
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.026
HIA 0.01
CACO-2 -4.68
MDCK 0.0000249
BBB 0.84
PPB 0.945324
VDSS 0.352
FU 0.044971
CYP1A2-inh 0.074
CYP1A2-sub 0.424
CYP2c19-inh 0.032
CYP2c19-sub 0.119
CYP2c9-inh 0.151
CYP2c9-sub 0.686
CYP2d6-inh 0.008
CYP2d6-sub 0.287
CYP3a4-inh 0.006
CYP3a4-sub 0.099
CL 0.867
T12 0.733
hERG 0.103
Ames 0.684
ROA 0.922
SkinSen 0.98
Carcinogencity 0.41
EI 0.979
Respiratory 0.955
NR-Aromatase 0.158
Antiviral No
Prediction 0.657694