Chemoinformaics analysis of (+)-(E)-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 -1.214 nHRing 0
Solubility: LogP 0.878 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 4 BPOL 16.3785
QED 0.339
Synth 2.853
Natural Product Likeliness 1.378
NR-PPAR-gamma 0.782
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.013
HIA 0.169
CACO-2 -6.132
MDCK 0.0000653
BBB 0.142
PPB 0.880778
VDSS 0.284
FU 0.088833
CYP1A2-inh 0.018
CYP1A2-sub 0.023
CYP2c19-inh 0.054
CYP2c19-sub 0.037
CYP2c9-inh 0.043
CYP2c9-sub 0.891
CYP2d6-inh 0.02
CYP2d6-sub 0.13
CYP3a4-inh 0.039
CYP3a4-sub 0.006
CL 8.791
T12 0.953
hERG 0.006
Ames 0.008
ROA 0.153
SkinSen 0.553
Carcinogencity 0.312
EI 0.375
Respiratory 0.117
NR-Aromatase 0.037
Antiviral Yes
Prediction 0.818351