Chemoinformaics analysis of 1-(2-Butoxyethoxy)-2-propanol


Molecular Weight 176.256 nRot 8
Heavy Atom Molecular Weight 156.096 nRig 7
Exact Molecular Weight 176.141 nRing 0
Solubility: LogS -3.288 nHRing 0
Solubility: LogP 4.021 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 30.7719
nHD 1 BPOL 23.5361
QED 0.521
Synth 2.777
Natural Product Likeliness 1.602
NR-PPAR-gamma 0.052
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.003
CACO-2 -4.364
MDCK 0.0000168
BBB 0.965
PPB 0.893939
VDSS 0.907
FU 0.114177
CYP1A2-inh 0.699
CYP1A2-sub 0.674
CYP2c19-inh 0.477
CYP2c19-sub 0.673
CYP2c9-inh 0.315
CYP2c9-sub 0.942
CYP2d6-inh 0.217
CYP2d6-sub 0.785
CYP3a4-inh 0.118
CYP3a4-sub 0.086
CL 7.743
T12 0.203
hERG 0.029
Ames 0.006
ROA 0.029
SkinSen 0.906
Carcinogencity 0.384
EI 0.983
Respiratory 0.502
NR-Aromatase 0.345
Antiviral No
Prediction 0.907807