Chemoinformaics analysis of Tridec-1,3-diene-5,7,9,11-tetrayne


Molecular Weight 164.207 nRot 1
Heavy Atom Molecular Weight 156.143 nRig 6
Exact Molecular Weight 164.063 nRing 0
Solubility: LogS -4.991 nHRing 0
Solubility: LogP 4.795 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 0.409
Synth 4.314
Natural Product Likeliness 2.947
NR-PPAR-gamma 0.82
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.017
Pgp-sub 0
HIA 0.578
CACO-2 -4.048
MDCK 0.000146212
BBB 0.001
PPB 1.0356
VDSS 1.14
FU 0.0295162
CYP1A2-inh 0.977
CYP1A2-sub 0.119
CYP2c19-inh 0.9
CYP2c19-sub 0.568
CYP2c9-inh 0.859
CYP2c9-sub 0.871
CYP2d6-inh 0.744
CYP2d6-sub 0.545
CYP3a4-inh 0.837
CYP3a4-sub 0.283
CL 5.879
T12 0.103
hERG 0
Ames 0.443
ROA 0.895
SkinSen 0.978
Carcinogencity 0.282
EI 0.993
Respiratory 0.78
NR-Aromatase 0.955
Antiviral No
Prediction 0.695638