Chemoinformaics analysis of Beta-D-glucopyranose


Molecular Weight 180.156 nRot 1
Heavy Atom Molecular Weight 168.06 nRig 6
Exact Molecular Weight 180.063 nRing 1
Solubility: LogS -0.017 nHRing 1
Solubility: LogP -2.499 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 0.29
Synth 3.595
Natural Product Likeliness 2.627
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.098
HIA 0.899
CACO-2 -5.318
MDCK 0.00119053
BBB 0.48
PPB 0.124971
VDSS 0.395
FU 0.800576
CYP1A2-inh 0.01
CYP1A2-sub 0.046
CYP2c19-inh 0.01
CYP2c19-sub 0.15
CYP2c9-inh 0.001
CYP2c9-sub 0.16
CYP2d6-inh 0.002
CYP2d6-sub 0.133
CYP3a4-inh 0.004
CYP3a4-sub 0.01
CL 1.474
T12 0.722
hERG 0.039
Ames 0.203
ROA 0.139
SkinSen 0.04
Carcinogencity 0.013
EI 0.025
Respiratory 0.03
NR-Aromatase 0.004
Antiviral No
Prediction 0.893736