Chemoinformaics analysis of Digalactosyl Diglyceride


Molecular Weight 458.457 nRot 12
Heavy Atom Molecular Weight 424.185 nRig 12
Exact Molecular Weight 458.2 nRing 2
Solubility: LogS 0.003 nHRing 2
Solubility: LogP -3.115 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 63.157
nHD 8 BPOL 42.789
QED 0.13
Synth 4.305
Natural Product Likeliness 1.016
NR-PPAR-gamma 0.009
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.443
HIA 0.997
CACO-2 -5.959
MDCK 0.000320107
BBB 0.242
PPB 0.0969569
VDSS 0.287
FU 0.62947
CYP1A2-inh 0
CYP1A2-sub 0.027
CYP2c19-inh 0.003
CYP2c19-sub 0.063
CYP2c9-inh 0
CYP2c9-sub 0.046
CYP2d6-inh 0
CYP2d6-sub 0.049
CYP3a4-inh 0.003
CYP3a4-sub 0.001
CL 0.914
T12 0.491
hERG 0.145
Ames 0.08
ROA 0.038
SkinSen 0.027
Carcinogencity 0.01
EI 0.007
Respiratory 0.005
NR-Aromatase 0.164
Antiviral Yes
Prediction 0.784886