Chemoinformaics analysis of Methyl 2-methylbutyrate


Molecular Weight 116.16 nRot 2
Heavy Atom Molecular Weight 104.064 nRig 2
Exact Molecular Weight 116.084 nRing 0
Solubility: LogS -4.691 nHRing 0
Solubility: LogP 7.64 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 2 APOL 19.6255
nHD 0 BPOL 14.6425
QED 0.214
Synth 1.904
Natural Product Likeliness 0.47
NR-PPAR-gamma 0.984
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0
HIA 0.007
CACO-2 -5.118
MDCK 0.0000159
BBB 0.008
PPB 0.983767
VDSS 0.785
FU 0.00607153
CYP1A2-inh 0.163
CYP1A2-sub 0.181
CYP2c19-inh 0.184
CYP2c19-sub 0.055
CYP2c9-inh 0.107
CYP2c9-sub 0.993
CYP2d6-inh 0.007
CYP2d6-sub 0.056
CYP3a4-inh 0.062
CYP3a4-sub 0.011
CL 2.682
T12 0.682
hERG 0.076
Ames 0.004
ROA 0.012
SkinSen 0.837
Carcinogencity 0.048
EI 0.91
Respiratory 0.879
NR-Aromatase 0.077
Antiviral No
Prediction 0.950833