Chemoinformaics analysis of 2-hydroxybutanedioic acid


Molecular Weight 134.087 nRot 3
Heavy Atom Molecular Weight 128.039 nRig 2
Exact Molecular Weight 134.022 nRing 0
Solubility: LogS 0.114 nHRing 0
Solubility: LogP -1.688 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 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 4 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 14.6908
nHD 3 BPOL 7.75524
QED 0.317
Synth 2.893
Natural Product Likeliness 0.81
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.066
HIA 0.969
CACO-2 -5.967
MDCK 0.00749337
BBB 0.642
PPB 0.168223
VDSS 0.278
FU 0.760287
CYP1A2-inh 0.008
CYP1A2-sub 0.043
CYP2c19-inh 0.032
CYP2c19-sub 0.051
CYP2c9-inh 0.015
CYP2c9-sub 0.392
CYP2d6-inh 0.008
CYP2d6-sub 0.132
CYP3a4-inh 0.011
CYP3a4-sub 0.027
CL 3.028
T12 0.852
hERG 0.027
Ames 0.02
ROA 0.009
SkinSen 0.264
Carcinogencity 0.013
EI 0.985
Respiratory 0.394
NR-Aromatase 0.005
Antiviral No
Prediction 0.953667