Chemoinformaics analysis of (2R,3S,4S,5R)-5-HYDROXY-2,3,4,6-TETRAMETHOXYHEXANAL


Molecular Weight 236.264 nRot 9
Heavy Atom Molecular Weight 216.104 nRig 1
Exact Molecular Weight 236.126 nRing 0
Solubility: LogS 0.12 nHRing 0
Solubility: LogP -0.976 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 34.8479
nHD 1 BPOL 27.8761
QED 0.53
Synth 4.245
Natural Product Likeliness 1.157
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.319
HIA 0.811
CACO-2 -4.891
MDCK 0.0000987
BBB 0.109
PPB 0.238567
VDSS 0.556
FU 0.765538
CYP1A2-inh 0.003
CYP1A2-sub 0.459
CYP2c19-inh 0.005
CYP2c19-sub 0.389
CYP2c9-inh 0
CYP2c9-sub 0.012
CYP2d6-inh 0.002
CYP2d6-sub 0.129
CYP3a4-inh 0.009
CYP3a4-sub 0.269
CL 4.007
T12 0.355
hERG 0.075
Ames 0.153
ROA 0.018
SkinSen 0.399
Carcinogencity 0.016
EI 0.054
Respiratory 0.015
NR-Aromatase 0.52
Antiviral No
Prediction 0.834186