Chemoinformaics analysis of Dicaffeyltartaric acid


Molecular Weight 354.264 nRot 4
Heavy Atom Molecular Weight 336.12 nRig 1
Exact Molecular Weight 354.08 nRing 2
Solubility: LogS -4.814 nHRing 2
Solubility: LogP 6.283 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 2
No. of Carbon atom 12 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 41.6663
nHD 7 BPOL 25.0017
QED 0.453
Synth 1.664
Natural Product Likeliness 0.408
NR-PPAR-gamma 0.976
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0
HIA 0.005
CACO-2 -4.996
MDCK 0.0000267
BBB 0.094
PPB 0.986521
VDSS 0.514
FU 0.011166
CYP1A2-inh 0.298
CYP1A2-sub 0.199
CYP2c19-inh 0.146
CYP2c19-sub 0.154
CYP2c9-inh 0.213
CYP2c9-sub 0.988
CYP2d6-inh 0.007
CYP2d6-sub 0.06
CYP3a4-inh 0.02
CYP3a4-sub 0.021
CL 2.343
T12 0.67
hERG 0.047
Ames 0.005
ROA 0.033
SkinSen 0.869
Carcinogencity 0.07
EI 0.981
Respiratory 0.873
NR-Aromatase 0.035
Antiviral Yes
Prediction 0.874341