Chemoinformaics analysis of 1,2-epoxy-tridec-1-ene-5,7,9,11-tetrayne


Molecular Weight 200.237 nRot 3
Heavy Atom Molecular Weight 188.141 nRig 4
Exact Molecular Weight 200.084 nRing 0
Solubility: LogS -2.82 nHRing 0
Solubility: LogP 2.851 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 2 No. of Arom Bond 0
nHA 2 APOL 31.3155
nHD 2 BPOL 12.0385
QED 0.637
Synth 4.21
Natural Product Likeliness 2.208
NR-PPAR-gamma 0.828
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.001
HIA 0.984
CACO-2 -4.741
MDCK 0.000428951
BBB 0.005
PPB 1.02833
VDSS 1.18
FU 0.0250687
CYP1A2-inh 0.912
CYP1A2-sub 0.099
CYP2c19-inh 0.849
CYP2c19-sub 0.527
CYP2c9-inh 0.867
CYP2c9-sub 0.941
CYP2d6-inh 0.039
CYP2d6-sub 0.509
CYP3a4-inh 0.597
CYP3a4-sub 0.125
CL 11.217
T12 0.456
hERG 0.001
Ames 0.841
ROA 0.786
SkinSen 0.957
Carcinogencity 0.638
EI 0.982
Respiratory 0.8
NR-Aromatase 0.954
Antiviral No
Prediction 0.598586