Chemoinformaics analysis of BENZYL BETA-D-GLUCOPYRANOSIDE


Molecular Weight 270.281 nRot 4
Heavy Atom Molecular Weight 252.137 nRig 12
Exact Molecular Weight 270.11 nRing 2
Solubility: LogS -0.657 nHRing 1
Solubility: LogP -0.462 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 38.5243
nHD 4 BPOL 21.5297
QED 0.56
Synth 3.176
Natural Product Likeliness 1.615
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.01
HIA 0.89
CACO-2 -5.255
MDCK 0.00092958
BBB 0.529
PPB 0.20029
VDSS 0.663
FU 0.65486
CYP1A2-inh 0.016
CYP1A2-sub 0.054
CYP2c19-inh 0.013
CYP2c19-sub 0.083
CYP2c9-inh 0.001
CYP2c9-sub 0.085
CYP2d6-inh 0.003
CYP2d6-sub 0.203
CYP3a4-inh 0.002
CYP3a4-sub 0.057
CL 1.534
T12 0.525
hERG 0.047
Ames 0.409
ROA 0.061
SkinSen 0.055
Carcinogencity 0.047
EI 0.025
Respiratory 0.02
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.810592