Chemoinformaics analysis of METHYL-(3S,5S)-5-HYDROXY-3-(BETA-D-GLUCOPYRANOSYLOXY)-HEXANOATE


Molecular Weight 324.326 nRot 7
Heavy Atom Molecular Weight 300.134 nRig 7
Exact Molecular Weight 324.142 nRing 1
Solubility: LogS -0.157 nHRing 1
Solubility: LogP -1.865 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 44.931
nHD 5 BPOL 30.153
QED 0.321
Synth 4.1
Natural Product Likeliness 1.964
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.746
HIA 0.919
CACO-2 -5.701
MDCK 0.000399905
BBB 0.453
PPB 0.136334
VDSS 0.352
FU 0.716431
CYP1A2-inh 0.003
CYP1A2-sub 0.075
CYP2c19-inh 0.009
CYP2c19-sub 0.645
CYP2c9-inh 0
CYP2c9-sub 0.224
CYP2d6-inh 0.002
CYP2d6-sub 0.122
CYP3a4-inh 0.009
CYP3a4-sub 0.034
CL 1.897
T12 0.741
hERG 0.018
Ames 0.257
ROA 0.018
SkinSen 0.024
Carcinogencity 0.075
EI 0.011
Respiratory 0.02
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.776005