Chemoinformaics analysis of (E,Z)-1,3,5-Tridecatriene-7,9,11-triyne


Molecular Weight 166.223 nRot 2
Heavy Atom Molecular Weight 156.143 nRig 6
Exact Molecular Weight 166.078 nRing 0
Solubility: LogS -4.593 nHRing 0
Solubility: LogP 4.175 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 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 10 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 28.3779
nHD 0 BPOL 10.0321
QED 0.436
Synth 4.19
Natural Product Likeliness 3.343
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.05
CACO-2 -3.745
MDCK 0.0000981
BBB 0.001
PPB 1.01798
VDSS 0.874
FU 0.0320438
CYP1A2-inh 0.981
CYP1A2-sub 0.124
CYP2c19-inh 0.936
CYP2c19-sub 0.699
CYP2c9-inh 0.898
CYP2c9-sub 0.642
CYP2d6-inh 0.922
CYP2d6-sub 0.707
CYP3a4-inh 0.91
CYP3a4-sub 0.308
CL 6.817
T12 0.101
hERG 0
Ames 0.481
ROA 0.923
SkinSen 0.97
Carcinogencity 0.271
EI 0.992
Respiratory 0.849
NR-Aromatase 0.231
Antiviral No
Prediction 0.701867