Chemoinformaics analysis of (+)-syringaresinol-di-o-beta-d-glucoside


Molecular Weight 742.724 nRot 12
Heavy Atom Molecular Weight 696.356 nRig 33
Exact Molecular Weight 742.268 nRing 6
Solubility: LogS -3.236 nHRing 4
Solubility: LogP -0.365 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 98 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 52 No. of Aromatic Carbocycles 2
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 4
No. of Carbon atom 34 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 18 No. of Arom Bond 12
nHA 18 APOL 101.888
nHD 8 BPOL 63.5075
QED 0.119
Synth 5.139
Natural Product Likeliness 1.078
NR-PPAR-gamma 0.023
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.995
HIA 0.88
CACO-2 -6.442
MDCK 0.00009
BBB 0.127
PPB 0.400034
VDSS 0.43
FU 0.277161
CYP1A2-inh 0.003
CYP1A2-sub 0.59
CYP2c19-inh 0.003
CYP2c19-sub 0.708
CYP2c9-inh 0
CYP2c9-sub 0.096
CYP2d6-inh 0.004
CYP2d6-sub 0.183
CYP3a4-inh 0.018
CYP3a4-sub 0.066
CL 1.451
T12 0.431
hERG 0.641
Ames 0.084
ROA 0.009
SkinSen 0.609
Carcinogencity 0.034
EI 0.008
Respiratory 0.011
NR-Aromatase 0.474
Antiviral Yes
Prediction 0.896524