Chemoinformaics analysis of 2,3-Di-O-methyl-L-arabinose


Molecular Weight 178.184 nRot 6
Heavy Atom Molecular Weight 164.072 nRig 1
Exact Molecular Weight 178.084 nRing 0
Solubility: LogS 0.413 nHRing 0
Solubility: LogP -1.537 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 25.0351
nHD 2 BPOL 18.3849
QED 0.488
Synth 4.035
Natural Product Likeliness 1.955
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.025
HIA 0.421
CACO-2 -4.961
MDCK 0.000587402
BBB 0.109
PPB 0.259498
VDSS 0.481
FU 0.773192
CYP1A2-inh 0.008
CYP1A2-sub 0.219
CYP2c19-inh 0.008
CYP2c19-sub 0.248
CYP2c9-inh 0.001
CYP2c9-sub 0.032
CYP2d6-inh 0.002
CYP2d6-sub 0.115
CYP3a4-inh 0.006
CYP3a4-sub 0.126
CL 5.084
T12 0.745
hERG 0.071
Ames 0.12
ROA 0.008
SkinSen 0.721
Carcinogencity 0.022
EI 0.952
Respiratory 0.029
NR-Aromatase 0.07
Antiviral No
Prediction 0.931023