Chemoinformaics analysis of beta-Furfuryl-beta-glucoside


Molecular Weight 260.242 nRot 4
Heavy Atom Molecular Weight 244.114 nRig 11
Exact Molecular Weight 260.09 nRing 2
Solubility: LogS -0.669 nHRing 2
Solubility: LogP -1.352 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 34.6527
nHD 4 BPOL 21.2593
QED 0.526
Synth 3.762
Natural Product Likeliness 2.065
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.016
HIA 0.854
CACO-2 -5.295
MDCK 0.00111977
BBB 0.502
PPB 0.476383
VDSS 0.597
FU 0.535354
CYP1A2-inh 0.012
CYP1A2-sub 0.046
CYP2c19-inh 0.014
CYP2c19-sub 0.061
CYP2c9-inh 0.003
CYP2c9-sub 0.069
CYP2d6-inh 0.005
CYP2d6-sub 0.212
CYP3a4-inh 0.004
CYP3a4-sub 0.037
CL 1.831
T12 0.643
hERG 0.035
Ames 0.181
ROA 0.448
SkinSen 0.06
Carcinogencity 0.826
EI 0.02
Respiratory 0.738
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.768931