Chemoinformaics analysis of (2R,3S,4S,5R)-2,4,5-TRIHYDROXY-3-METHOXYHEXANAL


Molecular Weight 178.184 nRot 5
Heavy Atom Molecular Weight 164.072 nRig 17
Exact Molecular Weight 178.084 nRing 0
Solubility: LogS -4.855 nHRing 0
Solubility: LogP 0.598 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 25.0351
nHD 3 BPOL 16.6489
QED 0.063
Synth 6.086
Natural Product Likeliness 1.324
NR-PPAR-gamma 0.971
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.937
Pgp-sub 0.005
HIA 0.999
CACO-2 -4.756
MDCK 0.0000181
BBB 0.078
PPB 0.653146
VDSS 0.938
FU 0.27007
CYP1A2-inh 0
CYP1A2-sub 0.023
CYP2c19-inh 0.006
CYP2c19-sub 0.051
CYP2c9-inh 0.001
CYP2c9-sub 0.082
CYP2d6-inh 0
CYP2d6-sub 0.037
CYP3a4-inh 0.649
CYP3a4-sub 0.478
CL 7.161
T12 0.919
hERG 0.004
Ames 0.49
ROA 0.002
SkinSen 0.986
Carcinogencity 0.477
EI 0.689
Respiratory 0.879
NR-Aromatase 0.806
Antiviral No
Prediction 0.919557