Chemoinformaics analysis of Isoeugenol acetate


Molecular Weight 206.241 nRot 3
Heavy Atom Molecular Weight 192.129 nRig 8
Exact Molecular Weight 206.094 nRing 1
Solubility: LogS -2.678 nHRing 0
Solubility: LogP 1.958 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 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 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 31.7811
nHD 0 BPOL 18.3849
QED 0.563
Synth 1.96
Natural Product Likeliness 0.677
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.255
Pgp-sub 0.924
HIA 0.005
CACO-2 -4.589
MDCK 0.0000197
BBB 0.989
PPB 0.840683
VDSS 0.704
FU 0.222801
CYP1A2-inh 0.985
CYP1A2-sub 0.824
CYP2c19-inh 0.733
CYP2c19-sub 0.759
CYP2c9-inh 0.241
CYP2c9-sub 0.901
CYP2d6-inh 0.082
CYP2d6-sub 0.872
CYP3a4-inh 0.205
CYP3a4-sub 0.413
CL 6.673
T12 0.758
hERG 0.011
Ames 0.025
ROA 0.028
SkinSen 0.939
Carcinogencity 0.542
EI 0.975
Respiratory 0.221
NR-Aromatase 0.026
Antiviral No
Prediction 0.655854