Chemoinformaics analysis of 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 -4.909 nHRing 0
Solubility: LogP 4.807 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 0.891
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0
HIA 0.68
CACO-2 -4.124
MDCK 0.000139802
BBB 0
PPB 1.04188
VDSS 1.309
FU 0.0278483
CYP1A2-inh 0.984
CYP1A2-sub 0.141
CYP2c19-inh 0.908
CYP2c19-sub 0.659
CYP2c9-inh 0.869
CYP2c9-sub 0.921
CYP2d6-inh 0.694
CYP2d6-sub 0.434
CYP3a4-inh 0.857
CYP3a4-sub 0.289
CL 6.968
T12 0.126
hERG 0
Ames 0.489
ROA 0.858
SkinSen 0.982
Carcinogencity 0.453
EI 0.99
Respiratory 0.738
NR-Aromatase 0.968
Antiviral No
Prediction 0.694038