Chemoinformaics analysis of Arabinosyl-Alpha-D-Galactosyl-D-Glucose


Molecular Weight 474.412 nRot 8
Heavy Atom Molecular Weight 444.172 nRig 13
Exact Molecular Weight 474.158 nRing 2
Solubility: LogS -0.479 nHRing 2
Solubility: LogP -3.062 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 15 APOL 60.4238
nHD 12 BPOL 34.4362
QED 0.156
Synth 5.272
Natural Product Likeliness 1.847
NR-PPAR-gamma 0.001
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.988
HIA 0.989
CACO-2 -6.288
MDCK 0.000270505
BBB 0.294
PPB 0.180991
VDSS 0.249
FU 0.580396
CYP1A2-inh 0.006
CYP1A2-sub 0.003
CYP2c19-inh 0.006
CYP2c19-sub 0.042
CYP2c9-inh 0
CYP2c9-sub 0.039
CYP2d6-inh 0
CYP2d6-sub 0.056
CYP3a4-inh 0.002
CYP3a4-sub 0
CL 0.847
T12 0.788
hERG 0.289
Ames 0.06
ROA 0.006
SkinSen 0.034
Carcinogencity 0.003
EI 0.013
Respiratory 0.019
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.708954