Chemoinformaics analysis of 2,6-dimethyl-1,3,5,7-octatetraene


Molecular Weight 134.222 nRot 3
Heavy Atom Molecular Weight 120.11 nRig 4
Exact Molecular Weight 134.11 nRing 0
Solubility: LogS -2.54 nHRing 0
Solubility: LogP 2.267 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 26.0351
nHD 0 BPOL 14.0449
QED 0.52
Synth 3.471
Natural Product Likeliness 2.799
NR-PPAR-gamma 0.129
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -4.388
MDCK 0.0000301
BBB 0.964
PPB 0.825111
VDSS 1.606
FU 0.162983
CYP1A2-inh 0.633
CYP1A2-sub 0.824
CYP2c19-inh 0.141
CYP2c19-sub 0.893
CYP2c9-inh 0.043
CYP2c9-sub 0.96
CYP2d6-inh 0.228
CYP2d6-sub 0.923
CYP3a4-inh 0.043
CYP3a4-sub 0.184
CL 6.926
T12 0.654
hERG 0.01
Ames 0.118
ROA 0.296
SkinSen 0.916
Carcinogencity 0.797
EI 0.995
Respiratory 0.952
NR-Aromatase 0.131
Antiviral No
Prediction 0.950042