Chemoinformaics analysis of alpha-Ketoglutarate


Molecular Weight 146.098 nRot 4
Heavy Atom Molecular Weight 140.05 nRig 9
Exact Molecular Weight 146.022 nRing 0
Solubility: LogS -3.61 nHRing 0
Solubility: LogP 3.135 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 3 APOL 16.3608
nHD 2 BPOL 8.62324
QED 0.613
Synth 4.591
Natural Product Likeliness 2.346
NR-PPAR-gamma 0.156
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.488
MDCK 0.0000216
BBB 0.993
PPB 0.582901
VDSS 1.251
FU 0.448325
CYP1A2-inh 0.108
CYP1A2-sub 0.268
CYP2c19-inh 0.125
CYP2c19-sub 0.896
CYP2c9-inh 0.175
CYP2c9-sub 0.808
CYP2d6-inh 0.01
CYP2d6-sub 0.756
CYP3a4-inh 0.189
CYP3a4-sub 0.238
CL 7.878
T12 0.247
hERG 0.011
Ames 0.007
ROA 0.023
SkinSen 0.812
Carcinogencity 0.58
EI 0.743
Respiratory 0.688
NR-Aromatase 0.012
Antiviral No
Prediction 0.917983