Chemoinformaics analysis of SYRINGETIN-3-O-RUTINOSIDE


Molecular Weight 654.574 nRot 8
Heavy Atom Molecular Weight 620.302 nRig 30
Exact Molecular Weight 654.18 nRing 5
Solubility: LogS -3.583 nHRing 3
Solubility: LogP -0.545 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 17 No. of Arom Bond 17
nHA 17 APOL 84.735
nHD 9 BPOL 47.129
QED 0.135
Synth 4.825
Natural Product Likeliness 1.891
NR-PPAR-gamma 0.964
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.995
HIA 0.94
CACO-2 -6.344
MDCK 0.0000546
BBB 0.168
PPB 0.745902
VDSS 0.672
FU 0.301935
CYP1A2-inh 0.006
CYP1A2-sub 0.119
CYP2c19-inh 0.007
CYP2c19-sub 0.077
CYP2c9-inh 0.001
CYP2c9-sub 0.309
CYP2d6-inh 0.003
CYP2d6-sub 0.184
CYP3a4-inh 0.007
CYP3a4-sub 0.006
CL 1.36
T12 0.491
hERG 0.043
Ames 0.785
ROA 0.034
SkinSen 0.022
Carcinogencity 0.031
EI 0.006
Respiratory 0.021
NR-Aromatase 0.885
Antiviral Yes
Prediction 0.753416