Chemoinformaics analysis of ETHYL ISOPROPYL ETHER


Molecular Weight 88.15 nRot 2
Heavy Atom Molecular Weight 76.054 nRig 0
Exact Molecular Weight 88.0888 nRing 0
Solubility: LogS -0.546 nHRing 0
Solubility: LogP 1.261 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 0.496
Synth 2.181
Natural Product Likeliness -0.708
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.05
MDCK 0.0000372
BBB 0.962
PPB 0.202712
VDSS 1.16
FU 0.69925
CYP1A2-inh 0.55
CYP1A2-sub 0.549
CYP2c19-inh 0.086
CYP2c19-sub 0.885
CYP2c9-inh 0.017
CYP2c9-sub 0.158
CYP2d6-inh 0.005
CYP2d6-sub 0.379
CYP3a4-inh 0.008
CYP3a4-sub 0.321
CL 8.651
T12 0.735
hERG 0.021
Ames 0.028
ROA 0.018
SkinSen 0.088
Carcinogencity 0.17
EI 0.944
Respiratory 0.023
NR-Aromatase 0.003
Antiviral No
Prediction 0.944833