Chemoinformaics analysis of 4-O-cafeoylquinic acid


Molecular Weight 354.311 nRot 4
Heavy Atom Molecular Weight 336.167 nRig 15
Exact Molecular Weight 354.095 nRing 2
Solubility: LogS -1.512 nHRing 0
Solubility: LogP 0.19 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 8 APOL 45.9403
nHD 6 BPOL 21.5297
QED 0.234
Synth 3.585
Natural Product Likeliness 1.98
NR-PPAR-gamma 0.308
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.628
HIA 0.939
CACO-2 -6.257
MDCK 0.000123607
BBB 0.791
PPB 0.422632
VDSS 0.457
FU 0.470984
CYP1A2-inh 0.168
CYP1A2-sub 0.039
CYP2c19-inh 0.012
CYP2c19-sub 0.047
CYP2c9-inh 0.006
CYP2c9-sub 0.078
CYP2d6-inh 0.014
CYP2d6-sub 0.122
CYP3a4-inh 0.107
CYP3a4-sub 0.036
CL 2.49
T12 0.922
hERG 0.02
Ames 0.029
ROA 0.047
SkinSen 0.519
Carcinogencity 0.061
EI 0.034
Respiratory 0.05
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.765418