Chemoinformaics analysis of 3-(3,4-Dihydroxyphenyl)-2-oxopropyl caffeate


Molecular Weight 344.319 nRot 6
Heavy Atom Molecular Weight 328.191 nRig 15
Exact Molecular Weight 344.09 nRing 2
Solubility: LogS -2.124 nHRing 0
Solubility: LogP 1.976 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 46.3427
nHD 4 BPOL 19.5233
QED 0.358
Synth 2.418
Natural Product Likeliness 0.672
NR-PPAR-gamma 0.956
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.304
HIA 0.012
CACO-2 -5.327
MDCK 0.0000135
BBB 0.018
PPB 0.95075
VDSS 0.439
FU 0.0298279
CYP1A2-inh 0.609
CYP1A2-sub 0.075
CYP2c19-inh 0.373
CYP2c19-sub 0.049
CYP2c9-inh 0.757
CYP2c9-sub 0.854
CYP2d6-inh 0.434
CYP2d6-sub 0.445
CYP3a4-inh 0.309
CYP3a4-sub 0.195
CL 19.484
T12 0.972
hERG 0.021
Ames 0.784
ROA 0.385
SkinSen 0.951
Carcinogencity 0.253
EI 0.913
Respiratory 0.094
NR-Aromatase 0.165
Antiviral Yes
Prediction 0.577727