Chemoinformaics analysis of 2-HYDROXY-2-METHYL-3-OXOBUTANOIC ACID


Molecular Weight 132.115 nRot 2
Heavy Atom Molecular Weight 124.051 nRig 3
Exact Molecular Weight 132.042 nRing 0
Solubility: LogS -4.509 nHRing 0
Solubility: LogP 5.511 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 4 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 4 No. of Arom Bond 0
nHA 3 APOL 16.8923
nHD 2 BPOL 9.76166
QED 0.489
Synth 3.043
Natural Product Likeliness 1.951
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.85
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.403
MDCK 0.0000228
BBB 0.54
PPB 0.94931
VDSS 2.678
FU 0.0510161
CYP1A2-inh 0.966
CYP1A2-sub 0.142
CYP2c19-inh 0.67
CYP2c19-sub 0.637
CYP2c9-inh 0.482
CYP2c9-sub 0.468
CYP2d6-inh 0.072
CYP2d6-sub 0.103
CYP3a4-inh 0.268
CYP3a4-sub 0.265
CL 15.171
T12 0.185
hERG 0.02
Ames 0.008
ROA 0.024
SkinSen 0.894
Carcinogencity 0.146
EI 0.94
Respiratory 0.325
NR-Aromatase 0.013
Antiviral No
Prediction 0.955013