Chemoinformaics analysis of Methyl 3-hydroxy-3-methylbutanoate


Molecular Weight 132.159 nRot 2
Heavy Atom Molecular Weight 120.063 nRig 11
Exact Molecular Weight 132.079 nRing 0
Solubility: LogS -3.776 nHRing 0
Solubility: LogP 3.138 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 0.72
Synth 2.265
Natural Product Likeliness 0.654
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.457
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.666
MDCK 0.0000245
BBB 0.426
PPB 0.951011
VDSS 2.753
FU 0.0545087
CYP1A2-inh 0.993
CYP1A2-sub 0.892
CYP2c19-inh 0.927
CYP2c19-sub 0.879
CYP2c9-inh 0.153
CYP2c9-sub 0.904
CYP2d6-inh 0.92
CYP2d6-sub 0.935
CYP3a4-inh 0.782
CYP3a4-sub 0.425
CL 14.218
T12 0.597
hERG 0.035
Ames 0.074
ROA 0.014
SkinSen 0.916
Carcinogencity 0.931
EI 0.882
Respiratory 0.797
NR-Aromatase 0.117
Antiviral No
Prediction 0.967479