Chemoinformaics analysis of SYRINGARESINOL-O-BETA-D-GLUCOSIDE


Molecular Weight 580.583 nRot 9
Heavy Atom Molecular Weight 544.295 nRig 27
Exact Molecular Weight 580.216 nRing 5
Solubility: LogS -3.268 nHRing 3
Solubility: LogP -0.062 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 3
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 36 No. of Saturated Hetero Cycles 3
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 13 No. of Arom Bond 12
nHA 13 APOL 81.1906
nHD 5 BPOL 50.0035
QED 0.28
Synth 4.615
Natural Product Likeliness 1.487
NR-PPAR-gamma 0.799
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.96
HIA 0.763
CACO-2 -6.042
MDCK 0.0000545
BBB 0.21
PPB 0.385467
VDSS 0.346
FU 0.35116
CYP1A2-inh 0.003
CYP1A2-sub 0.589
CYP2c19-inh 0.003
CYP2c19-sub 0.895
CYP2c9-inh 0.001
CYP2c9-sub 0.354
CYP2d6-inh 0.002
CYP2d6-sub 0.308
CYP3a4-inh 0.033
CYP3a4-sub 0.311
CL 2.761
T12 0.204
hERG 0.074
Ames 0.106
ROA 0.099
SkinSen 0.134
Carcinogencity 0.047
EI 0.006
Respiratory 0.029
NR-Aromatase 0.719
Antiviral Yes
Prediction 0.889462