Chemoinformaics analysis of 4-O-beta-D-Glucopyranosyl-D-mannose


Molecular Weight 342.297 nRot 8
Heavy Atom Molecular Weight 320.121 nRig 7
Exact Molecular Weight 342.116 nRing 1
Solubility: LogS 0.306 nHRing 1
Solubility: LogP -2.799 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 43.5314
nHD 8 BPOL 26.4106
QED 0.209
Synth 4.476
Natural Product Likeliness 2.027
NR-PPAR-gamma 0.002
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.043
Pgp-sub 0.866
HIA 0.822
CACO-2 -5.964
MDCK 0.000269665
BBB 0.303
PPB 0.134007
VDSS 0.291
FU 0.703344
CYP1A2-inh 0.008
CYP1A2-sub 0.013
CYP2c19-inh 0.006
CYP2c19-sub 0.049
CYP2c9-inh 0
CYP2c9-sub 0.054
CYP2d6-inh 0
CYP2d6-sub 0.071
CYP3a4-inh 0.003
CYP3a4-sub 0.003
CL 1.045
T12 0.871
hERG 0.29
Ames 0.075
ROA 0.006
SkinSen 0.047
Carcinogencity 0.004
EI 0.019
Respiratory 0.006
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.898439