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 -1.03 nHRing 1
Solubility: LogP -0.319 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 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.014
HIA 0.666
CACO-2 -6.347
MDCK 0.0000362
BBB 0.253
PPB 0.296235
VDSS 0.266
FU 0.492328
CYP1A2-inh 0.078
CYP1A2-sub 0.03
CYP2c19-inh 0.022
CYP2c19-sub 0.055
CYP2c9-inh 0.004
CYP2c9-sub 0.082
CYP2d6-inh 0.018
CYP2d6-sub 0.121
CYP3a4-inh 0.013
CYP3a4-sub 0.014
CL 1.655
T12 0.913
hERG 0.2
Ames 0.049
ROA 0.026
SkinSen 0.116
Carcinogencity 0.031
EI 0.227
Respiratory 0.032
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.777137