Chemoinformaics analysis of trans-isoeugenol


Molecular Weight 164.204 nRot 2
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 164.084 nRing 1
Solubility: LogS -2.37 nHRing 0
Solubility: LogP 2.663 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 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 10 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 26.3055
nHD 1 BPOL 13.7745
QED 0.727
Synth 1.969
Natural Product Likeliness 1.112
NR-PPAR-gamma 0.031
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.286
HIA 0.008
CACO-2 -4.579
MDCK 0.0000232
BBB 0.488
PPB 0.951236
VDSS 1.825
FU 0.0510483
CYP1A2-inh 0.952
CYP1A2-sub 0.945
CYP2c19-inh 0.265
CYP2c19-sub 0.776
CYP2c9-inh 0.089
CYP2c9-sub 0.905
CYP2d6-inh 0.136
CYP2d6-sub 0.921
CYP3a4-inh 0.104
CYP3a4-sub 0.471
CL 13.435
T12 0.88
hERG 0.036
Ames 0.083
ROA 0.067
SkinSen 0.939
Carcinogencity 0.645
EI 0.988
Respiratory 0.71
NR-Aromatase 0.053
Antiviral No
Prediction 0.885862