Chemoinformaics analysis of mono [2-ethylhexyl] ester


Molecular Weight 278.348 nRot 8
Heavy Atom Molecular Weight 256.172 nRig 8
Exact Molecular Weight 278.152 nRing 1
Solubility: LogS -3.733 nHRing 0
Solubility: LogP 4.315 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 3 APOL 44.5974
nHD 1 BPOL 25.5426
QED 0.735
Synth 2.383
Natural Product Likeliness 0.223
NR-PPAR-gamma 0.828
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.632
MDCK 0.0000245
BBB 0.211
PPB 0.961913
VDSS 0.22
FU 0.0201668
CYP1A2-inh 0.358
CYP1A2-sub 0.435
CYP2c19-inh 0.083
CYP2c19-sub 0.074
CYP2c9-inh 0.596
CYP2c9-sub 0.128
CYP2d6-inh 0.295
CYP2d6-sub 0.099
CYP3a4-inh 0.083
CYP3a4-sub 0.076
CL 2.689
T12 0.72
hERG 0.287
Ames 0.004
ROA 0.006
SkinSen 0.174
Carcinogencity 0.172
EI 0.983
Respiratory 0.539
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.773894