Chemoinformaics analysis of 3-O-COUMARYLQUINIC-ACID


Molecular Weight 326.257 nRot 3
Heavy Atom Molecular Weight 312.145 nRig 15
Exact Molecular Weight 326.064 nRing 2
Solubility: LogS -1.172 nHRing 0
Solubility: LogP 0.118 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 8 APOL 39.9331
nHD 6 BPOL 17.5169
QED 0.372
Synth 3.747
Natural Product Likeliness 1.526
NR-PPAR-gamma 0.233
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.061
HIA 0.337
CACO-2 -6.116
MDCK 0.0000629
BBB 0.242
PPB 0.72898
VDSS 0.4
FU 0.17674
CYP1A2-inh 0.022
CYP1A2-sub 0.025
CYP2c19-inh 0.019
CYP2c19-sub 0.042
CYP2c9-inh 0.01
CYP2c9-sub 0.343
CYP2d6-inh 0.007
CYP2d6-sub 0.133
CYP3a4-inh 0.016
CYP3a4-sub 0.012
CL 14.374
T12 0.976
hERG 0.006
Ames 0.02
ROA 0.009
SkinSen 0.104
Carcinogencity 0.015
EI 0.389
Respiratory 0.039
NR-Aromatase 0.007
Antiviral No
Prediction 0.520406