Chemoinformaics analysis of Caffeic acid 3-glucoside


Molecular Weight 342.3 nRot 5
Heavy Atom Molecular Weight 324.156 nRig 14
Exact Molecular Weight 342.095 nRing 2
Solubility: LogS -1.106 nHRing 1
Solubility: LogP -0.324 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 9 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 9 No. of Arom Bond 6
nHA 8 APOL 44.2703
nHD 6 BPOL 22.3977
QED 0.357
Synth 3.63
Natural Product Likeliness 2.069
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.426
HIA 0.835
CACO-2 -6.278
MDCK 0.0000189
BBB 0.256
PPB 0.817791
VDSS 0.28
FU 0.205644
CYP1A2-inh 0.125
CYP1A2-sub 0.024
CYP2c19-inh 0.019
CYP2c19-sub 0.048
CYP2c9-inh 0.01
CYP2c9-sub 0.091
CYP2d6-inh 0.013
CYP2d6-sub 0.133
CYP3a4-inh 0.015
CYP3a4-sub 0.008
CL 1.703
T12 0.903
hERG 0.044
Ames 0.154
ROA 0.251
SkinSen 0.88
Carcinogencity 0.101
EI 0.119
Respiratory 0.062
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.661994