Chemoinformaics analysis of p-Coumarylquinic acid


Molecular Weight 442.728 nRot 5
Heavy Atom Molecular Weight 392.328 nRig 24
Exact Molecular Weight 442.381 nRing 5
Solubility: LogS -2.237 nHRing 0
Solubility: LogP 1.652 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 85.0436
nHD 2 BPOL 50.1604
QED 0.221
Synth 5.801
Natural Product Likeliness 1.845
NR-PPAR-gamma 0.047
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.052
HIA 0.778
CACO-2 -5.486
MDCK 0.000126607
BBB 0.166
PPB 0.288807
VDSS 0.826
FU 0.612515
CYP1A2-inh 0.007
CYP1A2-sub 0.068
CYP2c19-inh 0.013
CYP2c19-sub 0.571
CYP2c9-inh 0.003
CYP2c9-sub 0.065
CYP2d6-inh 0.006
CYP2d6-sub 0.162
CYP3a4-inh 0.035
CYP3a4-sub 0.415
CL 2.077
T12 0.103
hERG 0.012
Ames 0.04
ROA 0.829
SkinSen 0.031
Carcinogencity 0.949
EI 0.007
Respiratory 0.85
NR-Aromatase 0.451
Antiviral No
Prediction 0.727541