Chemoinformaics analysis of (E)-4,8-Dimethyl-1,3,7-nonatriene


Molecular Weight 150.265 nRot 4
Heavy Atom Molecular Weight 132.121 nRig 3
Exact Molecular Weight 150.141 nRing 0
Solubility: LogS -3.929 nHRing 0
Solubility: LogP 4.042 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 0 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 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 30.3723
nHD 0 BPOL 18.0577
QED 0.421
Synth 2.946
Natural Product Likeliness 2.659
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.012
Pgp-sub 0.006
HIA 0.003
CACO-2 -4.37
MDCK 0.000035
BBB 0.706
PPB 0.956488
VDSS 3.546
FU 0.0596185
CYP1A2-inh 0.73
CYP1A2-sub 0.621
CYP2c19-inh 0.236
CYP2c19-sub 0.913
CYP2c9-inh 0.062
CYP2c9-sub 0.909
CYP2d6-inh 0.12
CYP2d6-sub 0.673
CYP3a4-inh 0.039
CYP3a4-sub 0.282
CL 8.014
T12 0.406
hERG 0.009
Ames 0.171
ROA 0.023
SkinSen 0.919
Carcinogencity 0.784
EI 0.987
Respiratory 0.955
NR-Aromatase 0.005
Antiviral No
Prediction 0.830443