Chemoinformaics analysis of 6-O-(2-Methyl)-butyrylhelenalin


Molecular Weight 346.423 nRot 3
Heavy Atom Molecular Weight 320.215 nRig 19
Exact Molecular Weight 346.178 nRing 3
Solubility: LogS -3.794 nHRing 1
Solubility: LogP 2.545 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 54.7466
nHD 0 BPOL 32.1594
QED 0.446
Synth 4.75
Natural Product Likeliness 2.927
NR-PPAR-gamma 0.08
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.973
Pgp-sub 0
HIA 0.054
CACO-2 -4.592
MDCK 0.0000153
BBB 0.885
PPB 0.794293
VDSS 1.161
FU 0.262036
CYP1A2-inh 0.138
CYP1A2-sub 0.113
CYP2c19-inh 0.197
CYP2c19-sub 0.744
CYP2c9-inh 0.373
CYP2c9-sub 0.084
CYP2d6-inh 0.01
CYP2d6-sub 0.075
CYP3a4-inh 0.896
CYP3a4-sub 0.411
CL 9.708
T12 0.781
hERG 0.007
Ames 0.015
ROA 0.546
SkinSen 0.434
Carcinogencity 0.385
EI 0.426
Respiratory 0.926
NR-Aromatase 0.904
Antiviral Yes
Prediction 0.651139