Chemoinformaics analysis of 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose


Molecular Weight 326.298 nRot 3
Heavy Atom Molecular Weight 304.122 nRig 12
Exact Molecular Weight 326.121 nRing 2
Solubility: LogS -0.097 nHRing 2
Solubility: LogP -2.97 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 12 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 42.7294
nHD 7 BPOL 27.2786
QED 0.269
Synth 4.314
Natural Product Likeliness 2.391
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.913
HIA 0.976
CACO-2 -5.749
MDCK 0.000282384
BBB 0.429
PPB 0.148976
VDSS 0.336
FU 0.683951
CYP1A2-inh 0.001
CYP1A2-sub 0.032
CYP2c19-inh 0.008
CYP2c19-sub 0.09
CYP2c9-inh 0
CYP2c9-sub 0.201
CYP2d6-inh 0.002
CYP2d6-sub 0.11
CYP3a4-inh 0.002
CYP3a4-sub 0.003
CL 1.272
T12 0.545
hERG 0.037
Ames 0.195
ROA 0.259
SkinSen 0.017
Carcinogencity 0.016
EI 0.01
Respiratory 0.028
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.775635