Chemoinformaics analysis of D-ALPHA-OXYGLUTARIC-ACID


Molecular Weight 250.338 nRot 2
Heavy Atom Molecular Weight 228.162 nRig 14
Exact Molecular Weight 250.157 nRing 2
Solubility: LogS -2.91 nHRing 0
Solubility: LogP 1.707 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 42.1254
nHD 1 BPOL 23.8066
QED 0.766
Synth 4.018
Natural Product Likeliness 2.55
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.024
CACO-2 -4.868
MDCK 0.0000138
BBB 0.135
PPB 0.905057
VDSS 0.332
FU 0.0588733
CYP1A2-inh 0.039
CYP1A2-sub 0.797
CYP2c19-inh 0.022
CYP2c19-sub 0.666
CYP2c9-inh 0.119
CYP2c9-sub 0.526
CYP2d6-inh 0.007
CYP2d6-sub 0.378
CYP3a4-inh 0.022
CYP3a4-sub 0.182
CL 7.439
T12 0.812
hERG 0.011
Ames 0.022
ROA 0.157
SkinSen 0.051
Carcinogencity 0.535
EI 0.11
Respiratory 0.849
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.917034