Chemoinformaics analysis of 3-CAFFEOYLQUINIC-ACID


Molecular Weight 336.296 nRot 4
Heavy Atom Molecular Weight 320.168 nRig 15
Exact Molecular Weight 336.085 nRing 2
Solubility: LogS -1.533 nHRing 0
Solubility: LogP 0.581 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 7 APOL 43.8047
nHD 5 BPOL 19.5233
QED 0.301
Synth 4
Natural Product Likeliness 1.444
NR-PPAR-gamma 0.247
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.352
HIA 0.738
CACO-2 -5.973
MDCK 0.0000298
BBB 0.647
PPB 0.846758
VDSS 0.311
FU 0.114471
CYP1A2-inh 0.037
CYP1A2-sub 0.025
CYP2c19-inh 0.042
CYP2c19-sub 0.046
CYP2c9-inh 0.065
CYP2c9-sub 0.804
CYP2d6-inh 0.009
CYP2d6-sub 0.148
CYP3a4-inh 0.034
CYP3a4-sub 0.014
CL 11.078
T12 0.944
hERG 0.009
Ames 0.014
ROA 0.433
SkinSen 0.802
Carcinogencity 0.22
EI 0.083
Respiratory 0.214
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.739572