Chemoinformaics analysis of alpha-l-arabinofuranosyl glucopyranoside


Molecular Weight 312.271 nRot 4
Heavy Atom Molecular Weight 292.111 nRig 11
Exact Molecular Weight 312.106 nRing 2
Solubility: LogS 0.004 nHRing 2
Solubility: LogP -2.989 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 4.064
Natural Product Likeliness 1.729
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.7
HIA 0.981
CACO-2 -5.799
MDCK 0.000501048
BBB 0.418
PPB 0.146602
VDSS 0.295
FU 0.70077
CYP1A2-inh 0.002
CYP1A2-sub 0.021
CYP2c19-inh 0.005
CYP2c19-sub 0.075
CYP2c9-inh 0
CYP2c9-sub 0.081
CYP2d6-inh 0
CYP2d6-sub 0.104
CYP3a4-inh 0.003
CYP3a4-sub 0.003
CL 1.298
T12 0.624
hERG 0.032
Ames 0.223
ROA 0.142
SkinSen 0.021
Carcinogencity 0.022
EI 0.011
Respiratory 0.012
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.746165