Chemoinformaics analysis of  Caffeoyl-L-Malic-Acid


Molecular Weight 296.231 nRot 6
Heavy Atom Molecular Weight 284.135 nRig 10
Exact Molecular Weight 296.053 nRing 1
Solubility: LogS -1.383 nHRing 0
Solubility: LogP 0.378 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 8 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 8 No. of Arom Bond 6
nHA 6 APOL 36.1275
nHD 5 BPOL 14.6425
QED 0.279
Synth 3.185
Natural Product Likeliness 0.799
NR-PPAR-gamma 0.036
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.062
HIA 0.048
CACO-2 -6.1
MDCK 0.0000354
BBB 0.118
PPB 0.828919
VDSS 0.338
FU 0.1958
CYP1A2-inh 0.009
CYP1A2-sub 0.063
CYP2c19-inh 0.032
CYP2c19-sub 0.044
CYP2c9-inh 0.039
CYP2c9-sub 0.417
CYP2d6-inh 0.002
CYP2d6-sub 0.116
CYP3a4-inh 0.043
CYP3a4-sub 0.017
CL 1.057
T12 0.938
hERG 0.012
Ames 0.16
ROA 0.014
SkinSen 0.267
Carcinogencity 0.068
EI 0.135
Respiratory 0.069
NR-Aromatase 0.051
Antiviral Yes
Prediction 0.73975