Chemoinformaics analysis of 2,3,5-Tri-O-methyl-L-arabinose


Molecular Weight 192.211 nRot 7
Heavy Atom Molecular Weight 176.083 nRig 1
Exact Molecular Weight 192.1 nRing 0
Solubility: LogS 0.589 nHRing 0
Solubility: LogP -0.98 No. of Aliphatic Rings 0
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 0
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 0
No. of Carbon atom 8 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 28.0387
nHD 1 BPOL 22.1273
QED 0.536
Synth 4.029
Natural Product Likeliness 1.424
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.065
HIA 0.227
CACO-2 -4.687
MDCK 0.0000819
BBB 0.109
PPB 0.254151
VDSS 0.518
FU 0.774118
CYP1A2-inh 0.007
CYP1A2-sub 0.772
CYP2c19-inh 0.009
CYP2c19-sub 0.459
CYP2c9-inh 0.001
CYP2c9-sub 0.021
CYP2d6-inh 0.003
CYP2d6-sub 0.128
CYP3a4-inh 0.008
CYP3a4-sub 0.253
CL 6.098
T12 0.547
hERG 0.075
Ames 0.238
ROA 0.011
SkinSen 0.799
Carcinogencity 0.036
EI 0.941
Respiratory 0.028
NR-Aromatase 0.214
Antiviral No
Prediction 0.927205