Chemoinformaics analysis of caffeoyltartaric-acid


Molecular Weight 272.256 nRot 1
Heavy Atom Molecular Weight 260.16 nRig 7
Exact Molecular Weight 272.068 nRing 3
Solubility: LogS -0.633 nHRing 1
Solubility: LogP 1.292 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 37.0615
nHD 3 BPOL 14.6425
QED 0.713
Synth 1.652
Natural Product Likeliness 0.469
NR-PPAR-gamma 0.776
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.017
CACO-2 -5.188
MDCK 0.0000161
BBB 0.272
PPB 0.759521
VDSS 0.235
FU 0.128735
CYP1A2-inh 0.056
CYP1A2-sub 0.099
CYP2c19-inh 0.029
CYP2c19-sub 0.059
CYP2c9-inh 0.015
CYP2c9-sub 0.89
CYP2d6-inh 0.014
CYP2d6-sub 0.383
CYP3a4-inh 0.009
CYP3a4-sub 0.064
CL 11.228
T12 0.908
hERG 0.014
Ames 0.085
ROA 0.466
SkinSen 0.23
Carcinogencity 0.271
EI 0.972
Respiratory 0.046
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.666657