Chemoinformaics analysis of LYONIRESINOL-3-ALPHA-O-BETA-D-GLUCOPYRANOSIDE


Molecular Weight 582.599 nRot 10
Heavy Atom Molecular Weight 544.295 nRig 23
Exact Molecular Weight 582.231 nRing 4
Solubility: LogS -2.715 nHRing 1
Solubility: LogP -0.482 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 79 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 13 No. of Arom Bond 12
nHA 13 APOL 82.5241
nHD 7 BPOL 48.5379
QED 0.196
Synth 4.6
Natural Product Likeliness 1.963
NR-PPAR-gamma 0.925
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.959
HIA 0.89
CACO-2 -6.228
MDCK 0.0000493
BBB 0.282
PPB 0.869535
VDSS 0.566
FU 0.145241
CYP1A2-inh 0.002
CYP1A2-sub 0.502
CYP2c19-inh 0.002
CYP2c19-sub 0.913
CYP2c9-inh 0
CYP2c9-sub 0.318
CYP2d6-inh 0.001
CYP2d6-sub 0.229
CYP3a4-inh 0.034
CYP3a4-sub 0.711
CL 2.837
T12 0.491
hERG 0.068
Ames 0.085
ROA 0.083
SkinSen 0.05
Carcinogencity 0.014
EI 0.007
Respiratory 0.036
NR-Aromatase 0.837
Antiviral Yes
Prediction 0.88287