Chemoinformaics analysis of Butyl methyl ether


Molecular Weight 88.15 nRot 3
Heavy Atom Molecular Weight 76.054 nRig 0
Exact Molecular Weight 88.0888 nRing 0
Solubility: LogS -0.936 nHRing 0
Solubility: LogP 1.504 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 6 No. of Aromatic Carbocycles 0
nHetero 1 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 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 17.1535
nHD 0 BPOL 13.7745
QED 0.474
Synth 1.482
Natural Product Likeliness -0.29
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.027
HIA 0.003
CACO-2 -4.09
MDCK 0.0000302
BBB 0.94
PPB 0.274814
VDSS 1.187
FU 0.719967
CYP1A2-inh 0.463
CYP1A2-sub 0.852
CYP2c19-inh 0.058
CYP2c19-sub 0.867
CYP2c9-inh 0.023
CYP2c9-sub 0.249
CYP2d6-inh 0.006
CYP2d6-sub 0.283
CYP3a4-inh 0.011
CYP3a4-sub 0.238
CL 8.356
T12 0.672
hERG 0.035
Ames 0.009
ROA 0.086
SkinSen 0.383
Carcinogencity 0.584
EI 0.986
Respiratory 0.077
NR-Aromatase 0.007
Antiviral No
Prediction 0.945833