Chemoinformaics analysis of Ethyl 3-hydroxyoctanoate


Molecular Weight 188.267 nRot 7
Heavy Atom Molecular Weight 168.107 nRig 1
Exact Molecular Weight 188.141 nRing 0
Solubility: LogS -2.198 nHRing 0
Solubility: LogP 2.515 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 3 No. of Arom Bond 0
nHA 3 APOL 32.4419
nHD 1 BPOL 22.6681
QED 0.49
Synth 2.384
Natural Product Likeliness 0.979
NR-PPAR-gamma 0.191
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.036
Pgp-sub 0.314
HIA 0.003
CACO-2 -4.35
MDCK 0.0000644
BBB 0.977
PPB 0.643142
VDSS 0.745
FU 0.444948
CYP1A2-inh 0.709
CYP1A2-sub 0.623
CYP2c19-inh 0.386
CYP2c19-sub 0.702
CYP2c9-inh 0.176
CYP2c9-sub 0.477
CYP2d6-inh 0.009
CYP2d6-sub 0.104
CYP3a4-inh 0.028
CYP3a4-sub 0.252
CL 11.69
T12 0.843
hERG 0.028
Ames 0.015
ROA 0.015
SkinSen 0.736
Carcinogencity 0.204
EI 0.981
Respiratory 0.071
NR-Aromatase 0.012
Antiviral No
Prediction 0.82679