Chemoinformaics analysis of Ethyl 4-acetoxybutanoate


Molecular Weight 174.196 nRot 5
Heavy Atom Molecular Weight 160.084 nRig 2
Exact Molecular Weight 174.089 nRing 0
Solubility: LogS -0.884 nHRing 0
Solubility: LogP 0.986 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 4 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 4 No. of Arom Bond 0
nHA 4 APOL 25.9031
nHD 0 BPOL 19.2529
QED 0.459
Synth 1.785
Natural Product Likeliness 0.27
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.179
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.452
MDCK 0.000103771
BBB 0.979
PPB 0.216817
VDSS 0.532
FU 0.834114
CYP1A2-inh 0.909
CYP1A2-sub 0.117
CYP2c19-inh 0.561
CYP2c19-sub 0.351
CYP2c9-inh 0.049
CYP2c9-sub 0.112
CYP2d6-inh 0.031
CYP2d6-sub 0.129
CYP3a4-inh 0.028
CYP3a4-sub 0.289
CL 7.618
T12 0.889
hERG 0.049
Ames 0.014
ROA 0.007
SkinSen 0.67
Carcinogencity 0.077
EI 0.976
Respiratory 0.034
NR-Aromatase 0.01
Antiviral No
Prediction 0.930297