Chemoinformaics analysis of Ethyl 3-acetoxyoctanoate


Molecular Weight 230.304 nRot 8
Heavy Atom Molecular Weight 208.128 nRig 2
Exact Molecular Weight 230.152 nRing 0
Solubility: LogS -2.388 nHRing 0
Solubility: LogP 2.95 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
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 12 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 37.9174
nHD 0 BPOL 27.2786
QED 0.475
Synth 2.53
Natural Product Likeliness 1.354
NR-PPAR-gamma 0.695
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.987
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.467
MDCK 0.0000478
BBB 0.965
PPB 0.780757
VDSS 0.657
FU 0.258916
CYP1A2-inh 0.505
CYP1A2-sub 0.094
CYP2c19-inh 0.138
CYP2c19-sub 0.361
CYP2c9-inh 0.129
CYP2c9-sub 0.186
CYP2d6-inh 0.065
CYP2d6-sub 0.123
CYP3a4-inh 0.186
CYP3a4-sub 0.28
CL 6.357
T12 0.789
hERG 0.01
Ames 0.026
ROA 0.01
SkinSen 0.922
Carcinogencity 0.42
EI 0.96
Respiratory 0.049
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.680162