Chemoinformaics analysis of 4-Sinapoyl quinic acid


Molecular Weight 398.364 nRot 6
Heavy Atom Molecular Weight 376.188 nRig 15
Exact Molecular Weight 398.121 nRing 2
Solubility: LogS -2.036 nHRing 0
Solubility: LogP 0.271 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 9 APOL 52.7494
nHD 5 BPOL 29.0146
QED 0.316
Synth 3.537
Natural Product Likeliness 1.677
NR-PPAR-gamma 0.738
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.557
HIA 0.958
CACO-2 -6.253
MDCK 0.000149295
BBB 0.867
PPB 0.385673
VDSS 0.441
FU 0.281496
CYP1A2-inh 0.045
CYP1A2-sub 0.12
CYP2c19-inh 0.008
CYP2c19-sub 0.063
CYP2c9-inh 0.002
CYP2c9-sub 0.094
CYP2d6-inh 0.018
CYP2d6-sub 0.13
CYP3a4-inh 0.018
CYP3a4-sub 0.068
CL 3.58
T12 0.93
hERG 0.015
Ames 0.013
ROA 0.018
SkinSen 0.174
Carcinogencity 0.033
EI 0.018
Respiratory 0.025
NR-Aromatase 0.401
Antiviral Yes
Prediction 0.524885