Chemoinformaics analysis of 2,4-Dodecadienamide, N-(2-methylpropyl)-, (2E,4E)-


Molecular Weight 251.414 nRot 10
Heavy Atom Molecular Weight 222.182 nRig 15
Exact Molecular Weight 251.225 nRing 0
Solubility: LogS -3.877 nHRing 0
Solubility: LogP 4.257 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 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 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 47.959
nHD 1 BPOL 30.531
QED 0.773
Synth 3.796
Natural Product Likeliness 1.966
NR-PPAR-gamma 0.9
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.022
CACO-2 -4.802
MDCK 0.0000154
BBB 0.071
PPB 0.992175
VDSS 1.329
FU 0.0290528
CYP1A2-inh 0.764
CYP1A2-sub 0.892
CYP2c19-inh 0.305
CYP2c19-sub 0.206
CYP2c9-inh 0.704
CYP2c9-sub 0.788
CYP2d6-inh 0.336
CYP2d6-sub 0.38
CYP3a4-inh 0.169
CYP3a4-sub 0.266
CL 12.862
T12 0.476
hERG 0.01
Ames 0.033
ROA 0.679
SkinSen 0.829
Carcinogencity 0.809
EI 0.521
Respiratory 0.469
NR-Aromatase 0.764
Antiviral Yes
Prediction 0.72102