Chemoinformaics analysis of methyl 2-hydroxybutyrate


Molecular Weight 118.132 nRot 1
Heavy Atom Molecular Weight 108.052 nRig 1
Exact Molecular Weight 118.063 nRing 0
Solubility: LogS 0.697 nHRing 0
Solubility: LogP 0.271 No. of Aliphatic Rings 0
Acid Count 0 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 8 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 3 No. of Arom Bond 0
nHA 3 APOL 17.4239
nHD 1 BPOL 12.6361
QED 0.49
Synth 2.478
Natural Product Likeliness 0.812
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.012
CACO-2 -4.581
MDCK 0.000415676
BBB 0.991
PPB 0.1071
VDSS 0.731
FU 0.838299
CYP1A2-inh 0.058
CYP1A2-sub 0.295
CYP2c19-inh 0.032
CYP2c19-sub 0.807
CYP2c9-inh 0.006
CYP2c9-sub 0.415
CYP2d6-inh 0.007
CYP2d6-sub 0.373
CYP3a4-inh 0.007
CYP3a4-sub 0.241
CL 6.173
T12 0.733
hERG 0.021
Ames 0.022
ROA 0.024
SkinSen 0.126
Carcinogencity 0.093
EI 0.955
Respiratory 0.013
NR-Aromatase 0.005
Antiviral No
Prediction 0.965692