Chemoinformaics analysis of Dehydro-isoeugenol


Molecular Weight 162.188 nRot 2
Heavy Atom Molecular Weight 152.108 nRig 8
Exact Molecular Weight 162.068 nRing 1
Solubility: LogS -2.813 nHRing 0
Solubility: LogP 2.738 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 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 10 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 24.9719
nHD 1 BPOL 11.7681
QED 0.453
Synth 4.607
Natural Product Likeliness 1.503
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.424
Pgp-sub 0.055
HIA 0.02
CACO-2 -4.287
MDCK 0.0000259
BBB 0.127
PPB 0.920888
VDSS 2.474
FU 0.0205099
CYP1A2-inh 0.964
CYP1A2-sub 0.93
CYP2c19-inh 0.94
CYP2c19-sub 0.822
CYP2c9-inh 0.828
CYP2c9-sub 0.517
CYP2d6-inh 0.162
CYP2d6-sub 0.554
CYP3a4-inh 0.428
CYP3a4-sub 0.265
CL 5.393
T12 0.599
hERG 0.005
Ames 0.845
ROA 0.949
SkinSen 0.965
Carcinogencity 0.737
EI 0.99
Respiratory 0.979
NR-Aromatase 0.323
Antiviral No
Prediction 0.874938