Chemoinformaics analysis of (2S,3R,4S,5R)-3,4,5,6-TETRAHYDROXYOXANE-2-CARBOXYLIC ACID


Molecular Weight 194.139 nRot 1
Heavy Atom Molecular Weight 184.059 nRig 6
Exact Molecular Weight 194.043 nRing 1
Solubility: LogS -4.673 nHRing 1
Solubility: LogP 4.724 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 6 APOL 22.3019
nHD 5 BPOL 12.6361
QED 0.536
Synth 3.124
Natural Product Likeliness 2.4
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.564
MDCK 0.0000252
BBB 0.719
PPB 0.962231
VDSS 3.208
FU 0.0330476
CYP1A2-inh 0.745
CYP1A2-sub 0.851
CYP2c19-inh 0.455
CYP2c19-sub 0.894
CYP2c9-inh 0.202
CYP2c9-sub 0.604
CYP2d6-inh 0.511
CYP2d6-sub 0.887
CYP3a4-inh 0.483
CYP3a4-sub 0.377
CL 7.658
T12 0.303
hERG 0.079
Ames 0.112
ROA 0.216
SkinSen 0.973
Carcinogencity 0.489
EI 0.981
Respiratory 0.964
NR-Aromatase 0.042
Antiviral No
Prediction 0.885648