Chemoinformaics analysis of ethyl (E)-9-tetradecenoate


Molecular Weight 254.414 nRot 12
Heavy Atom Molecular Weight 224.174 nRig 2
Exact Molecular Weight 254.225 nRing 0
Solubility: LogS -6.009 nHRing 0
Solubility: LogP 5.636 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 48.3278
nHD 0 BPOL 32.7002
QED 0.277
Synth 2.021
Natural Product Likeliness 0.716
NR-PPAR-gamma 0.095
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.227
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.616
MDCK 0.000031
BBB 0.503
PPB 0.987658
VDSS 2.878
FU 0.0114995
CYP1A2-inh 0.941
CYP1A2-sub 0.211
CYP2c19-inh 0.67
CYP2c19-sub 0.069
CYP2c9-inh 0.587
CYP2c9-sub 0.942
CYP2d6-inh 0.426
CYP2d6-sub 0.147
CYP3a4-inh 0.574
CYP3a4-sub 0.102
CL 3.499
T12 0.711
hERG 0.099
Ames 0.002
ROA 0.02
SkinSen 0.952
Carcinogencity 0.071
EI 0.97
Respiratory 0.629
NR-Aromatase 0.059
Antiviral Yes
Prediction 0.711475