Chemoinformaics analysis of 2-Deoxy-D-galactose


Molecular Weight 164.157 nRot 5
Heavy Atom Molecular Weight 152.061 nRig 1
Exact Molecular Weight 164.068 nRing 0
Solubility: LogS -0.12 nHRing 0
Solubility: LogP -1.976 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 4 BPOL 12.9065
QED 0.341
Synth 3.902
Natural Product Likeliness 2.119
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.932
HIA 0.133
CACO-2 -5.249
MDCK 0.000477196
BBB 0.161
PPB 0.223508
VDSS 0.403
FU 0.848788
CYP1A2-inh 0.01
CYP1A2-sub 0.042
CYP2c19-inh 0.014
CYP2c19-sub 0.064
CYP2c9-inh 0.001
CYP2c9-sub 0.218
CYP2d6-inh 0.001
CYP2d6-sub 0.119
CYP3a4-inh 0.005
CYP3a4-sub 0.02
CL 2.208
T12 0.686
hERG 0.077
Ames 0.061
ROA 0.007
SkinSen 0.563
Carcinogencity 0.005
EI 0.965
Respiratory 0.354
NR-Aromatase 0.051
Antiviral No
Prediction 0.92942