Chemoinformaics analysis of Methyl alpha-D-galactopyranoside


Molecular Weight 194.183 nRot 2
Heavy Atom Molecular Weight 180.071 nRig 6
Exact Molecular Weight 194.079 nRing 1
Solubility: LogS -0.07 nHRing 1
Solubility: LogP -2.139 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 7 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 25.8371
nHD 4 BPOL 17.5169
QED 0.386
Synth 3.505
Natural Product Likeliness 2.574
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.076
HIA 0.876
CACO-2 -5.262
MDCK 0.000805272
BBB 0.467
PPB 0.122474
VDSS 0.471
FU 0.818249
CYP1A2-inh 0.006
CYP1A2-sub 0.075
CYP2c19-inh 0.008
CYP2c19-sub 0.439
CYP2c9-inh 0.001
CYP2c9-sub 0.087
CYP2d6-inh 0.002
CYP2d6-sub 0.142
CYP3a4-inh 0.004
CYP3a4-sub 0.021
CL 1.614
T12 0.61
hERG 0.028
Ames 0.344
ROA 0.136
SkinSen 0.046
Carcinogencity 0.024
EI 0.036
Respiratory 0.023
NR-Aromatase 0.005
Antiviral No
Prediction 0.889347