Chemoinformaics analysis of Methyl 2-hydroxy-2-methylbutanoate


Molecular Weight 132.159 nRot 2
Heavy Atom Molecular Weight 120.063 nRig 7
Exact Molecular Weight 132.079 nRing 0
Solubility: LogS -4.977 nHRing 0
Solubility: LogP 10.953 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 20.4275
nHD 1 BPOL 14.6425
QED 0.028
Synth 4.197
Natural Product Likeliness 0.608
NR-PPAR-gamma 0.684
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.178
HIA 0.049
CACO-2 -5.037
MDCK 0.0000495
BBB 0.004
PPB 1.03082
VDSS 0.957
FU 0.0138003
CYP1A2-inh 0.054
CYP1A2-sub 0.091
CYP2c19-inh 0.253
CYP2c19-sub 0.039
CYP2c9-inh 0.125
CYP2c9-sub 0.98
CYP2d6-inh 0.082
CYP2d6-sub 0.03
CYP3a4-inh 0.69
CYP3a4-sub 0.01
CL 2.082
T12 0.048
hERG 0.379
Ames 0.061
ROA 0.001
SkinSen 0.993
Carcinogencity 0.401
EI 0.059
Respiratory 0.3
NR-Aromatase 0.166
Antiviral No
Prediction 0.967479