Chemoinformaics analysis of 3-O-P-COUMAROYL-QUINIC-ACID


Molecular Weight 650.853 nRot 4
Heavy Atom Molecular Weight 596.421 nRig 35
Exact Molecular Weight 650.382 nRing 6
Solubility: LogS -3.58 nHRing 0
Solubility: LogP 5.548 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 101 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 47 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 7 APOL 107.553
nHD 5 BPOL 57.6452
QED 0.103
Synth 5.265
Natural Product Likeliness 2.928
NR-PPAR-gamma 0.973
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.051
Pgp-sub 0.014
HIA 0.472
CACO-2 -5.46
MDCK 0.0000182
BBB 0.512
PPB 0.995606
VDSS 0.649
FU 0.0219058
CYP1A2-inh 0.005
CYP1A2-sub 0.381
CYP2c19-inh 0.021
CYP2c19-sub 0.493
CYP2c9-inh 0.124
CYP2c9-sub 0.887
CYP2d6-inh 0.08
CYP2d6-sub 0.226
CYP3a4-inh 0.105
CYP3a4-sub 0.26
CL 5.487
T12 0.074
hERG 0.003
Ames 0.031
ROA 0.156
SkinSen 0.024
Carcinogencity 0.034
EI 0.293
Respiratory 0.973
NR-Aromatase 0.93
Antiviral Yes
Prediction 0.856311