Chemoinformaics analysis of 1,3,4,5-TETRACAFFEOYLQUINIC-ACID


Molecular Weight 840.743 nRot 13
Heavy Atom Molecular Weight 804.455 nRig 39
Exact Molecular Weight 840.19 nRing 5
Solubility: LogS -2.538 nHRing 0
Solubility: LogP 3.909 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 97 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 61 No. of Aromatic Carbocycles 4
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 43 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 18 No. of Arom Bond 24
nHA 17 APOL 110.251
nHD 9 BPOL 47.3995
QED 0.039
Synth 4.357
Natural Product Likeliness 0.917
NR-PPAR-gamma 0.975
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.169
HIA 0.949
CACO-2 -6.415
MDCK 0.0000173
BBB 0.012
PPB 0.999548
VDSS 0.215
FU 0.0120398
CYP1A2-inh 0.222
CYP1A2-sub 0.01
CYP2c19-inh 0.308
CYP2c19-sub 0.033
CYP2c9-inh 0.291
CYP2c9-sub 0.226
CYP2d6-inh 0.043
CYP2d6-sub 0.142
CYP3a4-inh 0.043
CYP3a4-sub 0.135
CL 6.23
T12 0.973
hERG 0.049
Ames 0.068
ROA 0.078
SkinSen 0.982
Carcinogencity 0.143
EI 0.788
Respiratory 0.009
NR-Aromatase 0.61
Antiviral Yes
Prediction 0.945434