Chemoinformaics analysis of (3S,4R,5S)-2-(HYDROXYMETHYL)OXANE-2,3,4,5-TETROL


Molecular Weight 180.156 nRot 1
Heavy Atom Molecular Weight 168.06 nRig 4
Exact Molecular Weight 180.063 nRing 1
Solubility: LogS -5.042 nHRing 1
Solubility: LogP 6.214 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 6 No. of Arom Bond 0
nHA 6 APOL 22.8335
nHD 5 BPOL 13.7745
QED 0.348
Synth 2.611
Natural Product Likeliness 1.329
NR-PPAR-gamma 0.984
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.007
HIA 0.007
CACO-2 -4.601
MDCK 0.00000499
BBB 0.277
PPB 0.971031
VDSS 0.647
FU 0.0229928
CYP1A2-inh 0.123
CYP1A2-sub 0.163
CYP2c19-inh 0.028
CYP2c19-sub 0.069
CYP2c9-inh 0.306
CYP2c9-sub 0.985
CYP2d6-inh 0.007
CYP2d6-sub 0.134
CYP3a4-inh 0.126
CYP3a4-sub 0.023
CL 4.449
T12 0.688
hERG 0.003
Ames 0.015
ROA 0.004
SkinSen 0.97
Carcinogencity 0.084
EI 0.984
Respiratory 0.285
NR-Aromatase 0.061
Antiviral No
Prediction 0.892736