Chemoinformaics analysis of ethyl 9Z-tetradecenoate


Molecular Weight 254.414 nRot 12
Heavy Atom Molecular Weight 224.174 nRig 2
Exact Molecular Weight 254.225 nRing 0
Solubility: LogS -4.046 nHRing 0
Solubility: LogP 4.933 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 2.05
Natural Product Likeliness 0.795
NR-PPAR-gamma 0.142
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.032
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.702
MDCK 0.0000315
BBB 0.564
PPB 0.972074
VDSS 1.847
FU 0.0176078
CYP1A2-inh 0.895
CYP1A2-sub 0.348
CYP2c19-inh 0.657
CYP2c19-sub 0.12
CYP2c9-inh 0.564
CYP2c9-sub 0.924
CYP2d6-inh 0.31
CYP2d6-sub 0.376
CYP3a4-inh 0.608
CYP3a4-sub 0.13
CL 5.169
T12 0.872
hERG 0.271
Ames 0.029
ROA 0.061
SkinSen 0.951
Carcinogencity 0.144
EI 0.964
Respiratory 0.706
NR-Aromatase 0.065
Antiviral Yes
Prediction 0.711475