Chemoinformaics analysis of methyl 4-o-acetyl-2,3-di-o-methyl-alpha-d-xylopyranoside


Molecular Weight 234.248 nRot 4
Heavy Atom Molecular Weight 216.104 nRig 7
Exact Molecular Weight 234.11 nRing 1
Solubility: LogS -0.125 nHRing 1
Solubility: LogP 0.334 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 33.5143
nHD 0 BPOL 27.6057
QED 0.635
Synth 3.718
Natural Product Likeliness 1.88
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.14
Pgp-sub 0.025
HIA 0.022
CACO-2 -4.662
MDCK 0.0000598
BBB 0.328
PPB 0.15318
VDSS 0.833
FU 0.786239
CYP1A2-inh 0.017
CYP1A2-sub 0.362
CYP2c19-inh 0.008
CYP2c19-sub 0.571
CYP2c9-inh 0
CYP2c9-sub 0.009
CYP2d6-inh 0.044
CYP2d6-sub 0.142
CYP3a4-inh 0.014
CYP3a4-sub 0.334
CL 3.146
T12 0.633
hERG 0.148
Ames 0.469
ROA 0.054
SkinSen 0.493
Carcinogencity 0.209
EI 0.985
Respiratory 0.028
NR-Aromatase 0.034
Antiviral No
Prediction 0.838338