Chemoinformaics analysis of trans-isoeugenol-methyl-ether


Molecular Weight 178.231 nRot 3
Heavy Atom Molecular Weight 164.119 nRig 7
Exact Molecular Weight 178.099 nRing 1
Solubility: LogS -3.186 nHRing 0
Solubility: LogP 2.856 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 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 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 29.3091
nHD 0 BPOL 17.5169
QED 0.708
Synth 1.745
Natural Product Likeliness 0.439
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.882
Pgp-sub 0.357
HIA 0.006
CACO-2 -4.538
MDCK 0.0000214
BBB 0.746
PPB 0.939943
VDSS 2.03
FU 0.0657875
CYP1A2-inh 0.971
CYP1A2-sub 0.959
CYP2c19-inh 0.455
CYP2c19-sub 0.906
CYP2c9-inh 0.055
CYP2c9-sub 0.863
CYP2d6-inh 0.049
CYP2d6-sub 0.934
CYP3a4-inh 0.071
CYP3a4-sub 0.571
CL 10.566
T12 0.848
hERG 0.072
Ames 0.046
ROA 0.024
SkinSen 0.951
Carcinogencity 0.506
EI 0.96
Respiratory 0.21
NR-Aromatase 0.071
Antiviral No
Prediction 0.698089