Chemoinformaics analysis of Ethyl Beta-D-Galactopyranoside


Molecular Weight 208.21 nRot 3
Heavy Atom Molecular Weight 192.082 nRig 6
Exact Molecular Weight 208.095 nRing 1
Solubility: LogS -0.234 nHRing 1
Solubility: LogP -1.19 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 8 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 28.8407
nHD 4 BPOL 19.5233
QED 0.421
Synth 3.503
Natural Product Likeliness 2.348
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.297
HIA 0.768
CACO-2 -5.303
MDCK 0.000201764
BBB 0.258
PPB 0.160758
VDSS 0.463
FU 0.745528
CYP1A2-inh 0.021
CYP1A2-sub 0.082
CYP2c19-inh 0.022
CYP2c19-sub 0.51
CYP2c9-inh 0.001
CYP2c9-sub 0.073
CYP2d6-inh 0.006
CYP2d6-sub 0.13
CYP3a4-inh 0.007
CYP3a4-sub 0.023
CL 1.958
T12 0.747
hERG 0.059
Ames 0.456
ROA 0.071
SkinSen 0.231
Carcinogencity 0.044
EI 0.927
Respiratory 0.032
NR-Aromatase 0.006
Antiviral No
Prediction 0.898921