Chemoinformaics analysis of Diethyl glutarate


Molecular Weight 188.223 nRot 6
Heavy Atom Molecular Weight 172.095 nRig 2
Exact Molecular Weight 188.105 nRing 0
Solubility: LogS -1.667 nHRing 0
Solubility: LogP 1.58 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 4 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 9 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 28.9067
nHD 0 BPOL 21.2593
QED 0.589
Synth 1.7
Natural Product Likeliness -0.077
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.922
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.418
MDCK 0.0000967
BBB 0.935
PPB 0.387812
VDSS 0.413
FU 0.625637
CYP1A2-inh 0.971
CYP1A2-sub 0.264
CYP2c19-inh 0.853
CYP2c19-sub 0.411
CYP2c9-inh 0.254
CYP2c9-sub 0.283
CYP2d6-inh 0.033
CYP2d6-sub 0.111
CYP3a4-inh 0.054
CYP3a4-sub 0.29
CL 10.634
T12 0.896
hERG 0.074
Ames 0.014
ROA 0.006
SkinSen 0.721
Carcinogencity 0.082
EI 0.948
Respiratory 0.03
NR-Aromatase 0.027
Antiviral No
Prediction 0.928871