Chemoinformaics analysis of (+)-MEDIORESINOL-DI-O-BETA-D-GLUCOPYRANOSIDE


Molecular Weight 712.698 nRot 11
Heavy Atom Molecular Weight 668.346 nRig 33
Exact Molecular Weight 712.258 nRing 6
Solubility: LogS -2.5 nHRing 4
Solubility: LogP -1.043 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 50 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 4
No. of Carbon atom 33 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 17 No. of Arom Bond 12
nHA 17 APOL 98.0829
nHD 8 BPOL 59.7651
QED 0.127
Synth 5.172
Natural Product Likeliness 1.213
NR-PPAR-gamma 0.046
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.986
HIA 0.959
CACO-2 -6.373
MDCK 0.000166755
BBB 0.243
PPB 0.253774
VDSS 0.404
FU 0.333262
CYP1A2-inh 0
CYP1A2-sub 0.079
CYP2c19-inh 0.001
CYP2c19-sub 0.676
CYP2c9-inh 0
CYP2c9-sub 0.147
CYP2d6-inh 0
CYP2d6-sub 0.232
CYP3a4-inh 0.011
CYP3a4-sub 0.069
CL 1.182
T12 0.079
hERG 0.059
Ames 0.115
ROA 0.104
SkinSen 0.009
Carcinogencity 0.161
EI 0.003
Respiratory 0.003
NR-Aromatase 0.729
Antiviral Yes
Prediction 0.896524