Chemoinformaics analysis of 2-Octenoic acid, ethyl ester


Molecular Weight 170.252 nRot 6
Heavy Atom Molecular Weight 152.108 nRig 1
Exact Molecular Weight 170.131 nRing 0
Solubility: LogS 0.239 nHRing 0
Solubility: LogP 0.481 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 30.3063
nHD 0 BPOL 20.6617
QED 0.437
Synth 3.043
Natural Product Likeliness 0.708
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.346
MDCK 0.000315967
BBB 0.987
PPB 0.115987
VDSS 0.988
FU 0.861527
CYP1A2-inh 0.812
CYP1A2-sub 0.806
CYP2c19-inh 0.142
CYP2c19-sub 0.778
CYP2c9-inh 0.018
CYP2c9-sub 0.187
CYP2d6-inh 0.022
CYP2d6-sub 0.375
CYP3a4-inh 0.011
CYP3a4-sub 0.263
CL 8.091
T12 0.886
hERG 0.009
Ames 0.032
ROA 0.052
SkinSen 0.278
Carcinogencity 0.868
EI 0.958
Respiratory 0.076
NR-Aromatase 0.004
Antiviral No
Prediction 0.955674