Chemoinformaics analysis of 3-O-p-Coumaroylquinic acid


Molecular Weight 338.312 nRot 4
Heavy Atom Molecular Weight 320.168 nRig 15
Exact Molecular Weight 338.1 nRing 2
Solubility: LogS -1.295 nHRing 0
Solubility: LogP 0.652 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 8 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 8 No. of Arom Bond 6
nHA 7 APOL 45.1383
nHD 5 BPOL 21.5297
QED 0.37
Synth 3.743
Natural Product Likeliness 2.152
NR-PPAR-gamma 0.043
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.831
HIA 0.57
CACO-2 -6.128
MDCK 0.0000196
BBB 0.284
PPB 0.791101
VDSS 0.249
FU 0.215376
CYP1A2-inh 0.121
CYP1A2-sub 0.021
CYP2c19-inh 0.033
CYP2c19-sub 0.055
CYP2c9-inh 0.033
CYP2c9-sub 0.783
CYP2d6-inh 0.006
CYP2d6-sub 0.139
CYP3a4-inh 0.048
CYP3a4-sub 0.056
CL 1.749
T12 0.855
hERG 0.069
Ames 0.012
ROA 0.075
SkinSen 0.426
Carcinogencity 0.278
EI 0.08
Respiratory 0.039
NR-Aromatase 0.294
Antiviral Yes
Prediction 0.789318