Chemoinformaics analysis of CAFFEIC-ACID-4-GLUCOSIDE


Molecular Weight 208.213 nRot 3
Heavy Atom Molecular Weight 196.117 nRig 8
Exact Molecular Weight 208.074 nRing 1
Solubility: LogS -1.661 nHRing 0
Solubility: LogP 2.383 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 29.5795
nHD 2 BPOL 14.6425
QED 0.45
Synth 2.021
Natural Product Likeliness 0.809
NR-PPAR-gamma 0.76
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.019
HIA 0.009
CACO-2 -4.62
MDCK 0.0000226
BBB 0.197
PPB 0.922586
VDSS 0.357
FU 0.0623616
CYP1A2-inh 0.964
CYP1A2-sub 0.186
CYP2c19-inh 0.513
CYP2c19-sub 0.081
CYP2c9-inh 0.612
CYP2c9-sub 0.868
CYP2d6-inh 0.424
CYP2d6-sub 0.671
CYP3a4-inh 0.457
CYP3a4-sub 0.246
CL 15.766
T12 0.922
hERG 0.033
Ames 0.285
ROA 0.741
SkinSen 0.947
Carcinogencity 0.54
EI 0.909
Respiratory 0.161
NR-Aromatase 0.195
Antiviral No
Prediction 0.634818