Chemoinformaics analysis of Benzyl-Alcohol-6-O-L-Arabinofuranosyl-Beta-D-Glucopyranoside


Molecular Weight 654.309 nRot 8
Heavy Atom Molecular Weight 640.197 nRig 16
Exact Molecular Weight 654.04 nRing 2
Solubility: LogS -4.85 nHRing 1
Solubility: LogP 4.529 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 1
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 10 APOL 59.1091
nHD 0 BPOL 41.2889
QED 0.234
Synth 4.311
Natural Product Likeliness 0.614
NR-PPAR-gamma 0.169
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.997
Pgp-sub 0.002
HIA 0.031
CACO-2 -4.971
MDCK 0.0000263
BBB 0.312
PPB 0.96957
VDSS 0.87
FU 0.0120311
CYP1A2-inh 0.025
CYP1A2-sub 0.077
CYP2c19-inh 0.168
CYP2c19-sub 0.058
CYP2c9-inh 0.035
CYP2c9-sub 0.007
CYP2d6-inh 0.952
CYP2d6-sub 0.094
CYP3a4-inh 0.071
CYP3a4-sub 0.242
CL 2.002
T12 0.003
hERG 0.11
Ames 0.365
ROA 0.673
SkinSen 0.763
Carcinogencity 0.32
EI 0.061
Respiratory 0.82
NR-Aromatase 0.492
Antiviral Yes
Prediction 0.582555