Chemoinformaics analysis of 3,4-DI-O-CAFFEOYLQUINIC-ACID


Molecular Weight 660.581 nRot 12
Heavy Atom Molecular Weight 628.325 nRig 25
Exact Molecular Weight 660.169 nRing 3
Solubility: LogS -2.445 nHRing 0
Solubility: LogP 1.418 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 47 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 16 No. of Arom Bond 12
nHA 14 APOL 85.9394
nHD 8 BPOL 41.6506
QED 0.069
Synth 4.63
Natural Product Likeliness 1.486
NR-PPAR-gamma 0.84
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.741
HIA 0.98
CACO-2 -6.363
MDCK 0.0000174
BBB 0.024
PPB 0.968435
VDSS 0.42
FU 0.0389002
CYP1A2-inh 0.029
CYP1A2-sub 0.02
CYP2c19-inh 0.035
CYP2c19-sub 0.035
CYP2c9-inh 0.293
CYP2c9-sub 0.593
CYP2d6-inh 0.027
CYP2d6-sub 0.124
CYP3a4-inh 0.081
CYP3a4-sub 0.025
CL 4.612
T12 0.97
hERG 0.013
Ames 0.01
ROA 0.039
SkinSen 0.184
Carcinogencity 0.085
EI 0.018
Respiratory 0.011
NR-Aromatase 0.225
Antiviral Yes
Prediction 0.771112