Chemoinformaics analysis of 6-O-alpha-l-arabinofuranosyl-beta-d-glucopyranose


Molecular Weight 312.271 nRot 4
Heavy Atom Molecular Weight 292.111 nRig 11
Exact Molecular Weight 312.106 nRing 2
Solubility: LogS 0.017 nHRing 2
Solubility: LogP -3.139 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 11 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 39.7259
nHD 7 BPOL 25.2721
QED 0.267
Synth 4.189
Natural Product Likeliness 2.409
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.835
HIA 0.98
CACO-2 -5.817
MDCK 0.000387673
BBB 0.437
PPB 0.140861
VDSS 0.309
FU 0.702137
CYP1A2-inh 0.002
CYP1A2-sub 0.024
CYP2c19-inh 0.007
CYP2c19-sub 0.068
CYP2c9-inh 0
CYP2c9-sub 0.093
CYP2d6-inh 0.001
CYP2d6-sub 0.108
CYP3a4-inh 0.003
CYP3a4-sub 0.002
CL 1.224
T12 0.623
hERG 0.045
Ames 0.207
ROA 0.207
SkinSen 0.022
Carcinogencity 0.015
EI 0.012
Respiratory 0.016
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.750659