Chemoinformaics analysis of 2R,5R-DIHYDROXYMETHYL-3R,4R-DIHYDROXYPYRROLIDINE


Molecular Weight 163.173 nRot 2
Heavy Atom Molecular Weight 150.069 nRig 5
Exact Molecular Weight 163.084 nRing 1
Solubility: LogS -0.215 nHRing 1
Solubility: LogP -2.369 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 5 APOL 22.9963
nHD 5 BPOL 13.6117
QED 0.3
Synth 4.077
Natural Product Likeliness 1.926
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.035
HIA 0.854
CACO-2 -5.218
MDCK 0.00561266
BBB 0.197
PPB 0.114985
VDSS 0.533
FU 0.868226
CYP1A2-inh 0.011
CYP1A2-sub 0.049
CYP2c19-inh 0.01
CYP2c19-sub 0.246
CYP2c9-inh 0.001
CYP2c9-sub 0.139
CYP2d6-inh 0.001
CYP2d6-sub 0.153
CYP3a4-inh 0.003
CYP3a4-sub 0.025
CL 2.441
T12 0.626
hERG 0.03
Ames 0.043
ROA 0.009
SkinSen 0.113
Carcinogencity 0.04
EI 0.011
Respiratory 0.293
NR-Aromatase 0.003
Antiviral No
Prediction 0.950556