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Chemoinformaics analysis of Calcium glubionate


Physiochemical Properties
Molecular Weight 610.528 nRot 13
Heavy Atom Molecular Weight 576.256 nRig 7
Exact Molecular Weight 610.127 nRing 1
Solubility: LogS 0.254 nHRing 1
Solubility: LogP -2.912 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 20 No. of Arom Bond 0
nHA 19 APOL 91.571
nHD 13 BPOL 39.317
Medicinal Chemistry Properties
QED 0.19
Synth 4.903
Natural Product Likeliness 1.676
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.012
Pgp-sub 0.961
HIA 0.857
CACO-2 -6.11
Distribution
MDCK 0.000238801
BBB 0.31
PPB 0.156839
VDSS 0.29
Metabolism
FU 0.690736
CYP1A2-inh 0.007
CYP1A2-sub 0.011
CYP2c19-inh 0.01
CYP2c19-sub 0.051
CYP2c9-inh 0
CYP2c9-sub 0.073
CYP2d6-inh 0.001
CYP2d6-sub 0.077
CYP3a4-inh 0.003
CYP3a4-sub 0.001
Excretion
CL 1.023
T12 0.872
Toxicity
hERG 0.217
Ames 0.108
ROA 0.013
SkinSen 0.054
Carcinogencity 0.003
EI 0.016
Respiratory 0.009
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.787024
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