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 -1.431 nHRing 1
Solubility: LogP -0.658 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 0.069
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.691
HIA 0.888
CACO-2 -6.191
MDCK 0.0000786
BBB 0.76
PPB 0.727121
VDSS 0.297
FU 0.378597
CYP1A2-inh 0.05
CYP1A2-sub 0.022
CYP2c19-inh 0.011
CYP2c19-sub 0.047
CYP2c9-inh 0.003
CYP2c9-sub 0.131
CYP2d6-inh 0.006
CYP2d6-sub 0.14
CYP3a4-inh 0.011
CYP3a4-sub 0.006
CL 1.763
T12 0.788
hERG 0.033
Ames 0.166
ROA 0.446
SkinSen 0.164
Carcinogencity 0.1
EI 0.012
Respiratory 0.059
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.661994