Chemoinformaics analysis of Ethyl 3-acetoxyhexanoate


Molecular Weight 202.25 nRot 6
Heavy Atom Molecular Weight 184.106 nRig 2
Exact Molecular Weight 202.121 nRing 0
Solubility: LogS -1.825 nHRing 0
Solubility: LogP 2.121 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 4 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 4 No. of Arom Bond 0
nHA 4 APOL 31.9103
nHD 0 BPOL 23.2657
QED 0.615
Synth 2.598
Natural Product Likeliness 1.383
NR-PPAR-gamma 0.632
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.846
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.447
MDCK 0.0000867
BBB 0.985
PPB 0.55453
VDSS 0.653
FU 0.53827
CYP1A2-inh 0.32
CYP1A2-sub 0.085
CYP2c19-inh 0.054
CYP2c19-sub 0.497
CYP2c9-inh 0.028
CYP2c9-sub 0.114
CYP2d6-inh 0.044
CYP2d6-sub 0.189
CYP3a4-inh 0.069
CYP3a4-sub 0.285
CL 7.551
T12 0.853
hERG 0.008
Ames 0.039
ROA 0.01
SkinSen 0.831
Carcinogencity 0.524
EI 0.952
Respiratory 0.037
NR-Aromatase 0.006
Antiviral No
Prediction 0.904029