Chemoinformaics analysis of E-Isoeugenyl benzyl ether


Molecular Weight 254.329 nRot 5
Heavy Atom Molecular Weight 236.185 nRig 13
Exact Molecular Weight 254.131 nRing 2
Solubility: LogS -5.026 nHRing 0
Solubility: LogP 4.23 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 41.9963
nHD 0 BPOL 21.5297
QED 0.791
Synth 1.696
Natural Product Likeliness 0.006
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.954
Pgp-sub 0.007
HIA 0.003
CACO-2 -4.785
MDCK 0.000021
BBB 0.221
PPB 0.982451
VDSS 1.04
FU 0.0208687
CYP1A2-inh 0.973
CYP1A2-sub 0.953
CYP2c19-inh 0.95
CYP2c19-sub 0.595
CYP2c9-inh 0.762
CYP2c9-sub 0.89
CYP2d6-inh 0.116
CYP2d6-sub 0.915
CYP3a4-inh 0.2
CYP3a4-sub 0.755
CL 11.953
T12 0.612
hERG 0.48
Ames 0.292
ROA 0.015
SkinSen 0.941
Carcinogencity 0.311
EI 0.688
Respiratory 0.109
NR-Aromatase 0.118
Antiviral No
Prediction 0.692784