Chemoinformaics analysis of 6-O-beta-D-Galactopyranosyl-D-galactose


Molecular Weight 342.297 nRot 4
Heavy Atom Molecular Weight 320.121 nRig 7
Exact Molecular Weight 342.116 nRing 2
Solubility: LogS -3.31 nHRing 2
Solubility: LogP 3.225 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 12 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 43.5314
nHD 8 BPOL 27.2786
QED 0.531
Synth 1.826
Natural Product Likeliness -0.058
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.084
Pgp-sub 0.008
HIA 0.016
CACO-2 -4.558
MDCK 0.0000244
BBB 0.991
PPB 0.899553
VDSS 0.592
FU 0.203913
CYP1A2-inh 0.954
CYP1A2-sub 0.825
CYP2c19-inh 0.774
CYP2c19-sub 0.85
CYP2c9-inh 0.559
CYP2c9-sub 0.707
CYP2d6-inh 0.236
CYP2d6-sub 0.68
CYP3a4-inh 0.201
CYP3a4-sub 0.487
CL 3.375
T12 0.51
hERG 0.006
Ames 0.031
ROA 0.051
SkinSen 0.313
Carcinogencity 0.528
EI 0.974
Respiratory 0.222
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.777474