Chemoinformaics analysis of (E)-1,11-Tridecadiene-3,5,7,9-tetrayne


Molecular Weight 164.207 nRot 0
Heavy Atom Molecular Weight 156.143 nRig 6
Exact Molecular Weight 164.063 nRing 0
Solubility: LogS -4.859 nHRing 0
Solubility: LogP 4.692 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 27.0443
nHD 0 BPOL 8.02566
QED 0.478
Synth 4.484
Natural Product Likeliness 2.432
NR-PPAR-gamma 0.732
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0
HIA 0.835
CACO-2 -4.161
MDCK 0.000138845
BBB 0
PPB 1.04219
VDSS 1.137
FU 0.0286888
CYP1A2-inh 0.985
CYP1A2-sub 0.138
CYP2c19-inh 0.897
CYP2c19-sub 0.559
CYP2c9-inh 0.808
CYP2c9-sub 0.401
CYP2d6-inh 0.733
CYP2d6-sub 0.137
CYP3a4-inh 0.833
CYP3a4-sub 0.315
CL 9.639
T12 0.119
hERG 0
Ames 0.401
ROA 0.898
SkinSen 0.974
Carcinogencity 0.359
EI 0.992
Respiratory 0.597
NR-Aromatase 0.967
Antiviral No
Prediction 0.694038