Chemoinformaics analysis of 2-hydroxy-2-methylbutanedioic acid


Molecular Weight 148.114 nRot 3
Heavy Atom Molecular Weight 140.05 nRig 2
Exact Molecular Weight 148.037 nRing 0
Solubility: LogS -0.438 nHRing 0
Solubility: LogP -0.819 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 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 8 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 17.6943
nHD 3 BPOL 9.76166
QED 0.491
Synth 2.936
Natural Product Likeliness 1.338
NR-PPAR-gamma 0.034
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.019
HIA 0.027
CACO-2 -5.943
MDCK 0.00488318
BBB 0.204
PPB 0.136961
VDSS 0.237
FU 0.694436
CYP1A2-inh 0.005
CYP1A2-sub 0.07
CYP2c19-inh 0.021
CYP2c19-sub 0.047
CYP2c9-inh 0.006
CYP2c9-sub 0.6
CYP2d6-inh 0.009
CYP2d6-sub 0.113
CYP3a4-inh 0.018
CYP3a4-sub 0.01
CL 1.754
T12 0.742
hERG 0.008
Ames 0.017
ROA 0.005
SkinSen 0.126
Carcinogencity 0.012
EI 0.989
Respiratory 0.017
NR-Aromatase 0.004
Antiviral No
Prediction 0.919133