Chemoinformaics analysis of 8-Hydroxy-2-octanone


Molecular Weight 144.214 nRot 6
Heavy Atom Molecular Weight 128.086 nRig 17
Exact Molecular Weight 144.115 nRing 0
Solubility: LogS -2.715 nHRing 0
Solubility: LogP 2.906 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 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 2 No. of Arom Bond 0
nHA 2 APOL 25.6327
nHD 1 BPOL 16.9193
QED 0.625
Synth 3.859
Natural Product Likeliness 0.947
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.039
Pgp-sub 0.007
HIA 0.014
CACO-2 -4.807
MDCK 0.000021
BBB 0.964
PPB 0.496637
VDSS 6.632
FU 0.347384
CYP1A2-inh 0.109
CYP1A2-sub 0.182
CYP2c19-inh 0.076
CYP2c19-sub 0.849
CYP2c9-inh 0.085
CYP2c9-sub 0.082
CYP2d6-inh 0.978
CYP2d6-sub 0.784
CYP3a4-inh 0.032
CYP3a4-sub 0.743
CL 10.689
T12 0.313
hERG 0.925
Ames 0.044
ROA 0.426
SkinSen 0.447
Carcinogencity 0.135
EI 0.011
Respiratory 0.521
NR-Aromatase 0.002
Antiviral No
Prediction 0.945148