Chemoinformaics analysis of 1-Acetoxyeugenol


Molecular Weight 264.277 nRot 5
Heavy Atom Molecular Weight 248.149 nRig 9
Exact Molecular Weight 264.1 nRing 1
Solubility: LogS -2.629 nHRing 0
Solubility: LogP 1.719 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 38.0587
nHD 0 BPOL 22.9953
QED 0.464
Synth 2.812
Natural Product Likeliness 1.111
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.211
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.575
MDCK 0.0000296
BBB 0.994
PPB 0.684519
VDSS 0.522
FU 0.443545
CYP1A2-inh 0.212
CYP1A2-sub 0.21
CYP2c19-inh 0.438
CYP2c19-sub 0.647
CYP2c9-inh 0.275
CYP2c9-sub 0.835
CYP2d6-inh 0.012
CYP2d6-sub 0.607
CYP3a4-inh 0.286
CYP3a4-sub 0.508
CL 2.684
T12 0.684
hERG 0.006
Ames 0.504
ROA 0.362
SkinSen 0.103
Carcinogencity 0.605
EI 0.077
Respiratory 0.938
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.797982