Chemoinformaics analysis of SALICYLIC-ACID-2-BETA-D-GLUCOSIDE


Molecular Weight 299.255 nRot 4
Heavy Atom Molecular Weight 284.135 nRig 13
Exact Molecular Weight 299.077 nRing 2
Solubility: LogS -1.227 nHRing 1
Solubility: LogP -0.659 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 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 8 No. of Arom Bond 6
nHA 8 APOL 38.1279
nHD 4 BPOL 20.2561
QED 0.456
Synth 3.322
Natural Product Likeliness 1.498
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.028
HIA 0.855
CACO-2 -6.243
MDCK 0.000233392
BBB 0.665
PPB 0.234878
VDSS 0.254
FU 0.596423
CYP1A2-inh 0.026
CYP1A2-sub 0.027
CYP2c19-inh 0.014
CYP2c19-sub 0.053
CYP2c9-inh 0.002
CYP2c9-sub 0.071
CYP2d6-inh 0.009
CYP2d6-sub 0.127
CYP3a4-inh 0.01
CYP3a4-sub 0.012
CL 1.761
T12 0.747
hERG 0.106
Ames 0.036
ROA 0.088
SkinSen 0.058
Carcinogencity 0.032
EI 0.013
Respiratory 0.025
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.777137