Chemoinformaics analysis of Coniferyl alcohol beta-D-glucoside


Molecular Weight 342.344 nRot 6
Heavy Atom Molecular Weight 320.168 nRig 13
Exact Molecular Weight 342.131 nRing 2
Solubility: LogS -1.196 nHRing 1
Solubility: LogP -0.656 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 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 47.8054
nHD 5 BPOL 27.2786
QED 0.44
Synth 3.63
Natural Product Likeliness 1.963
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.135
HIA 0.83
CACO-2 -5.438
MDCK 0.000302611
BBB 0.61
PPB 0.344752
VDSS 0.494
FU 0.501003
CYP1A2-inh 0.026
CYP1A2-sub 0.077
CYP2c19-inh 0.008
CYP2c19-sub 0.636
CYP2c9-inh 0.001
CYP2c9-sub 0.351
CYP2d6-inh 0.001
CYP2d6-sub 0.329
CYP3a4-inh 0.006
CYP3a4-sub 0.032
CL 2.311
T12 0.673
hERG 0.062
Ames 0.152
ROA 0.101
SkinSen 0.196
Carcinogencity 0.302
EI 0.012
Respiratory 0.029
NR-Aromatase 0.165
Antiviral Yes
Prediction 0.68494