Chemoinformaics analysis of 3,5-di-O-caffeoylquinic acid methyl ester


Molecular Weight 530.482 nRot 7
Heavy Atom Molecular Weight 504.274 nRig 23
Exact Molecular Weight 530.142 nRing 3
Solubility: LogS -2.178 nHRing 0
Solubility: LogP 2.42 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 12 APOL 70.3806
nHD 6 BPOL 33.8954
QED 0.129
Synth 3.86
Natural Product Likeliness 1.294
NR-PPAR-gamma 0.651
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.605
HIA 0.826
CACO-2 -6.334
MDCK 0.0000139
BBB 0.112
PPB 0.980078
VDSS 0.39
FU 0.0163433
CYP1A2-inh 0.256
CYP1A2-sub 0.047
CYP2c19-inh 0.324
CYP2c19-sub 0.052
CYP2c9-inh 0.777
CYP2c9-sub 0.907
CYP2d6-inh 0.375
CYP2d6-sub 0.251
CYP3a4-inh 0.206
CYP3a4-sub 0.169
CL 9.561
T12 0.931
hERG 0.195
Ames 0.2
ROA 0.257
SkinSen 0.904
Carcinogencity 0.335
EI 0.033
Respiratory 0.032
NR-Aromatase 0.837
Antiviral Yes
Prediction 0.840941