Chemoinformaics analysis of 2-O-Methyl-L-arabinose


Molecular Weight 164.157 nRot 5
Heavy Atom Molecular Weight 152.061 nRig 1
Exact Molecular Weight 164.068 nRing 0
Solubility: LogS 0.052 nHRing 0
Solubility: LogP -1.882 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 22.0315
nHD 3 BPOL 14.6425
QED 0.406
Synth 3.9
Natural Product Likeliness 2.052
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.014
HIA 0.306
CACO-2 -5.172
MDCK 0.00211303
BBB 0.156
PPB 0.265286
VDSS 0.435
FU 0.764905
CYP1A2-inh 0.009
CYP1A2-sub 0.084
CYP2c19-inh 0.011
CYP2c19-sub 0.097
CYP2c9-inh 0.001
CYP2c9-sub 0.067
CYP2d6-inh 0.002
CYP2d6-sub 0.117
CYP3a4-inh 0.007
CYP3a4-sub 0.054
CL 3.438
T12 0.78
hERG 0.077
Ames 0.125
ROA 0.008
SkinSen 0.683
Carcinogencity 0.013
EI 0.858
Respiratory 0.047
NR-Aromatase 0.012
Antiviral No
Prediction 0.928511