Chemoinformaics analysis of Ethyl 2-methylbutyrate


Molecular Weight 130.187 nRot 3
Heavy Atom Molecular Weight 116.075 nRig 0
Exact Molecular Weight 130.099 nRing 0
Solubility: LogS -3.117 nHRing 0
Solubility: LogP 4.099 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 22.6291
nHD 0 BPOL 16.6489
QED 0.555
Synth 2.2
Natural Product Likeliness 1.061
NR-PPAR-gamma 0.12
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.187
HIA 0.004
CACO-2 -4.371
MDCK 0.0000203
BBB 0.87
PPB 0.931433
VDSS 1.143
FU 0.0689993
CYP1A2-inh 0.885
CYP1A2-sub 0.578
CYP2c19-inh 0.462
CYP2c19-sub 0.32
CYP2c9-inh 0.306
CYP2c9-sub 0.935
CYP2d6-inh 0.017
CYP2d6-sub 0.168
CYP3a4-inh 0.051
CYP3a4-sub 0.105
CL 8.178
T12 0.398
hERG 0.06
Ames 0.009
ROA 0.026
SkinSen 0.709
Carcinogencity 0.059
EI 0.982
Respiratory 0.278
NR-Aromatase 0.011
Antiviral No
Prediction 0.951564