Chemoinformaics analysis of  4-(4-O-Methyl-Alpha-D-Glucuronoside)-L-Arabinose


Molecular Weight 400.383 nRot 3
Heavy Atom Molecular Weight 380.223 nRig 26
Exact Molecular Weight 400.116 nRing 5
Solubility: LogS -3.798 nHRing 2
Solubility: LogP 1.284 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 54.8219
nHD 2 BPOL 29.6121
QED 0.755
Synth 3.814
Natural Product Likeliness 1.66
NR-PPAR-gamma 0.135
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.103
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.867
MDCK 0.0000189
BBB 0.05
PPB 0.961812
VDSS 1.088
FU 0.0372115
CYP1A2-inh 0.079
CYP1A2-sub 0.962
CYP2c19-inh 0.473
CYP2c19-sub 0.873
CYP2c9-inh 0.468
CYP2c9-sub 0.857
CYP2d6-inh 0.284
CYP2d6-sub 0.297
CYP3a4-inh 0.907
CYP3a4-sub 0.902
CL 7.512
T12 0.41
hERG 0.058
Ames 0.024
ROA 0.125
SkinSen 0.147
Carcinogencity 0.132
EI 0.061
Respiratory 0.786
NR-Aromatase 0.63
Antiviral Yes
Prediction 0.936533