Chemoinformaics analysis of alpha-D-Xylofuranoside, methyl 2,3-di-O-methyl-


Molecular Weight 192.211 nRot 4
Heavy Atom Molecular Weight 176.083 nRig 5
Exact Molecular Weight 192.1 nRing 1
Solubility: LogS 0.662 nHRing 1
Solubility: LogP -0.603 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 28.0387
nHD 1 BPOL 22.9953
QED 0.643
Synth 3.575
Natural Product Likeliness 2.103
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.035
HIA 0.12
CACO-2 -4.901
MDCK 0.000157013
BBB 0.245
PPB 0.105109
VDSS 0.805
FU 0.853757
CYP1A2-inh 0.008
CYP1A2-sub 0.728
CYP2c19-inh 0.006
CYP2c19-sub 0.688
CYP2c9-inh 0.001
CYP2c9-sub 0.017
CYP2d6-inh 0.003
CYP2d6-sub 0.177
CYP3a4-inh 0.007
CYP3a4-sub 0.304
CL 3.37
T12 0.373
hERG 0.029
Ames 0.453
ROA 0.145
SkinSen 0.147
Carcinogencity 0.069
EI 0.147
Respiratory 0.019
NR-Aromatase 0.017
Antiviral No
Prediction 0.927275