Chemoinformaics analysis of Sulfoquinovosyl diglyceride


Molecular Weight 841.158 nRot 35
Heavy Atom Molecular Weight 764.55 nRig 15
Exact Molecular Weight 840.506 nRing 1
Solubility: LogS -2.112 nHRing 1
Solubility: LogP 7.049 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 134 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 58 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 1
No. of Carbon atom 45 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 11 APOL 138.35
nHD 4 BPOL 91.5797
QED 0.021
Synth 5.028
Natural Product Likeliness 1.057
NR-PPAR-gamma 0.969
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.011
Pgp-sub 0.343
HIA 0.889
CACO-2 -5.413
MDCK 0.0000104
BBB 0.002
PPB 1.02957
VDSS 0.575
FU 0.0100007
CYP1A2-inh 0.005
CYP1A2-sub 0.043
CYP2c19-inh 0.083
CYP2c19-sub 0.038
CYP2c9-inh 0.243
CYP2c9-sub 0.998
CYP2d6-inh 0.098
CYP2d6-sub 0.034
CYP3a4-inh 0.645
CYP3a4-sub 0.012
CL 1.594
T12 0.769
hERG 0.524
Ames 0.002
ROA 0.001
SkinSen 0.991
Carcinogencity 0.142
EI 0.064
Respiratory 0.905
NR-Aromatase 0.617
Antiviral Yes
Prediction 0.693292