Chemoinformaics analysis of TRANS-ISOELEMICINE


Molecular Weight 208.257 nRot 4
Heavy Atom Molecular Weight 192.129 nRig 7
Exact Molecular Weight 208.11 nRing 1
Solubility: LogS -3.041 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 31 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 16 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 33.1147
nHD 0 BPOL 21.2593
QED 0.761
Synth 1.923
Natural Product Likeliness 0.596
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.953
Pgp-sub 0.05
HIA 0.006
CACO-2 -4.558
MDCK 0.0000203
BBB 0.843
PPB 0.90461
VDSS 1.412
FU 0.0840148
CYP1A2-inh 0.942
CYP1A2-sub 0.967
CYP2c19-inh 0.221
CYP2c19-sub 0.919
CYP2c9-inh 0.034
CYP2c9-sub 0.847
CYP2d6-inh 0.018
CYP2d6-sub 0.925
CYP3a4-inh 0.051
CYP3a4-sub 0.622
CL 9.749
T12 0.859
hERG 0.058
Ames 0.03
ROA 0.029
SkinSen 0.952
Carcinogencity 0.221
EI 0.877
Respiratory 0.203
NR-Aromatase 0.544
Antiviral No
Prediction 0.652418