Chemoinformaics analysis of Ethyl trans-2-hexenoate


Molecular Weight 142.198 nRot 4
Heavy Atom Molecular Weight 128.086 nRig 1
Exact Molecular Weight 142.099 nRing 0
Solubility: LogS -3.168 nHRing 0
Solubility: LogP 3.775 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 24.2991
nHD 0 BPOL 16.6489
QED 0.436
Synth 1.659
Natural Product Likeliness 0.622
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.011
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.442
MDCK 0.0000275
BBB 0.986
PPB 0.821056
VDSS 1.029
FU 0.267809
CYP1A2-inh 0.98
CYP1A2-sub 0.395
CYP2c19-inh 0.674
CYP2c19-sub 0.289
CYP2c9-inh 0.39
CYP2c9-sub 0.587
CYP2d6-inh 0.06
CYP2d6-sub 0.108
CYP3a4-inh 0.083
CYP3a4-sub 0.166
CL 4.657
T12 0.571
hERG 0.077
Ames 0.008
ROA 0.032
SkinSen 0.909
Carcinogencity 0.186
EI 0.99
Respiratory 0.258
NR-Aromatase 0.012
Antiviral No
Prediction 0.951314