Chemoinformaics analysis of quinidine-polygalacturonate


Molecular Weight 152.237 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 2
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS 0.529 nHRing 0
Solubility: LogP 0.276 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 1 BPOL 16.0513
QED 0.416
Synth 2.603
Natural Product Likeliness 1.096
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.213
MDCK 0.0000457
BBB 0.968
PPB 0.363207
VDSS 1.08
FU 0.6707
CYP1A2-inh 0.16
CYP1A2-sub 0.35
CYP2c19-inh 0.036
CYP2c19-sub 0.633
CYP2c9-inh 0.011
CYP2c9-sub 0.14
CYP2d6-inh 0.004
CYP2d6-sub 0.283
CYP3a4-inh 0.006
CYP3a4-sub 0.244
CL 6.516
T12 0.846
hERG 0.011
Ames 0.926
ROA 0.956
SkinSen 0.923
Carcinogencity 0.895
EI 0.985
Respiratory 0.979
NR-Aromatase 0.008
Antiviral No
Prediction 0.929863