Chemoinformaics analysis of C QUINIDINE-POLYGALACTURONATE


Molecular Weight 518.563 nRot 9
Heavy Atom Molecular Weight 484.291 nRig 21
Exact Molecular Weight 518.226 nRing 5
Solubility: LogS -2.751 nHRing 4
Solubility: LogP 2.719 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 37 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 3
No. of Carbon atom 26 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 10
No. of Oxygen atom 9 No. of Arom Bond 11
nHA 10 APOL 75.509
nHD 6 BPOL 40.431
QED 0.878
Synth 4.516
Natural Product Likeliness 0.831
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.965
Pgp-sub 0.164
HIA 0.027
CACO-2 -4.61
MDCK 0.0000162
BBB 0.868
PPB 0.812537
VDSS 2.704
FU 0.184919
CYP1A2-inh 0.103
CYP1A2-sub 0.953
CYP2c19-inh 0.182
CYP2c19-sub 0.935
CYP2c9-inh 0.042
CYP2c9-sub 0.364
CYP2d6-inh 0.97
CYP2d6-sub 0.942
CYP3a4-inh 0.28
CYP3a4-sub 0.742
CL 3.316
T12 0.22
hERG 0.683
Ames 0.158
ROA 0.323
SkinSen 0.052
Carcinogencity 0.226
EI 0.012
Respiratory 0.941
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.849299