Chemoinformaics analysis of 2,6-Dideoxy-2,6-Imino-D-Glycero-L-Gulo-Hepitol


Molecular Weight 219.193 nRot 1
Heavy Atom Molecular Weight 206.089 nRig 11
Exact Molecular Weight 219.074 nRing 2
Solubility: LogS -1.313 nHRing 2
Solubility: LogP -1.946 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 2
No. of Carbon atom 8 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 27.9403
nHD 4 BPOL 17.3557
QED 0.381
Synth 4.211
Natural Product Likeliness 1.252
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.185
HIA 0.841
CACO-2 -5.348
MDCK 0.00181836
BBB 0.464
PPB 0.11005
VDSS 0.383
FU 0.85478
CYP1A2-inh 0.006
CYP1A2-sub 0.067
CYP2c19-inh 0.011
CYP2c19-sub 0.223
CYP2c9-inh 0.001
CYP2c9-sub 0.162
CYP2d6-inh 0.006
CYP2d6-sub 0.124
CYP3a4-inh 0.006
CYP3a4-sub 0.021
CL 1.94
T12 0.606
hERG 0.02
Ames 0.075
ROA 0.022
SkinSen 0.132
Carcinogencity 0.035
EI 0.011
Respiratory 0.023
NR-Aromatase 0.002
Antiviral No
Prediction 0.941398