Chemoinformaics analysis of Monocaffeoyltartaric Acids


Molecular Weight 312.23 nRot 6
Heavy Atom Molecular Weight 300.134 nRig 10
Exact Molecular Weight 312.048 nRing 1
Solubility: LogS -1.093 nHRing 0
Solubility: LogP -0.368 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 9 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 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 7 APOL 36.9295
nHD 5 BPOL 16.3785
QED 0.146
Synth 3.248
Natural Product Likeliness 1.096
NR-PPAR-gamma 0.071
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.152
HIA 0.86
CACO-2 -6.201
MDCK 0.000258333
BBB 0.462
PPB 0.799891
VDSS 0.28
FU 0.24264
CYP1A2-inh 0.118
CYP1A2-sub 0.022
CYP2c19-inh 0.053
CYP2c19-sub 0.042
CYP2c9-inh 0.148
CYP2c9-sub 0.561
CYP2d6-inh 0.011
CYP2d6-sub 0.149
CYP3a4-inh 0.059
CYP3a4-sub 0.032
CL 3.007
T12 0.963
hERG 0.011
Ames 0.01
ROA 0.012
SkinSen 0.322
Carcinogencity 0.065
EI 0.025
Respiratory 0.076
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.53878