Chemoinformaics analysis of caffeic acid 3-sulfate


Molecular Weight 260.223 nRot 4
Heavy Atom Molecular Weight 252.159 nRig 10
Exact Molecular Weight 259.999 nRing 1
Solubility: LogS -1.166 nHRing 0
Solubility: LogP -0.331 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 5 APOL 28.8783
nHD 3 BPOL 17.2857
QED 0.537
Synth 2.316
Natural Product Likeliness 1.176
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.826
CACO-2 -5.616
MDCK 0.0000106
BBB 0.011
PPB 0.992232
VDSS 0.243
FU 0.0165884
CYP1A2-inh 0.024
CYP1A2-sub 0.072
CYP2c19-inh 0.038
CYP2c19-sub 0.044
CYP2c9-inh 0.123
CYP2c9-sub 0.4
CYP2d6-inh 0.013
CYP2d6-sub 0.142
CYP3a4-inh 0.013
CYP3a4-sub 0.015
CL 1.619
T12 0.783
hERG 0.007
Ames 0.005
ROA 0.531
SkinSen 0.878
Carcinogencity 0.053
EI 0.974
Respiratory 0.93
NR-Aromatase 0.005
Antiviral No
Prediction 0.884669