Chemoinformaics analysis of 1-O-(4-Coumaroyl)-beta-D-glucose


Molecular Weight 326.301 nRot 4
Heavy Atom Molecular Weight 308.157 nRig 14
Exact Molecular Weight 326.1 nRing 2
Solubility: LogS -0.891 nHRing 1
Solubility: LogP -0.047 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 8 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 15 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 43.4683
nHD 5 BPOL 22.3977
QED 0.342
Synth 3.564
Natural Product Likeliness 2.022
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.133
HIA 0.731
CACO-2 -6.041
MDCK 0.0000384
BBB 0.385
PPB 0.738103
VDSS 0.393
FU 0.271004
CYP1A2-inh 0.123
CYP1A2-sub 0.029
CYP2c19-inh 0.026
CYP2c19-sub 0.075
CYP2c9-inh 0.008
CYP2c9-sub 0.731
CYP2d6-inh 0.007
CYP2d6-sub 0.229
CYP3a4-inh 0.014
CYP3a4-sub 0.049
CL 2.785
T12 0.891
hERG 0.053
Ames 0.176
ROA 0.593
SkinSen 0.917
Carcinogencity 0.123
EI 0.088
Respiratory 0.034
NR-Aromatase 0.066
Antiviral Yes
Prediction 0.762398