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Basic Information
Basic Information
Structure Compound Image
ID TCMI18802
Ingredient name Calcium citrate
Formula C12H10Ca3O14
PubChem CID 13136
InChIKey FNAQSUUGMSOBHW-UHFFFAOYSA-H
IUPAC name tricalcium;2-hydroxypropane-1,2,3-tricarboxylate
Canonical SMILES C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]
Isomeric SMILES C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 498.4 Volume 478.898 Density 1.04
nHA 14 nHD 2 nRot 10
nRing 0 MaxRing 0 nHet 17
Eye Irritation 0.896 fChar 0 nRig 6
Flexibility 1.667 Stereo Centers 0 TPSA 281.24
logS 0.0 logP logD -5.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 498.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 14 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) -6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.264
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.001 H-HT 0.998 DILI 0.307
AMES 0.497 Rat Oral Acute Toxicity 0.001 FDAMDD 0.114
Skin Sensitization 0.643 Carcinogencity 0.215 Eye Corrosion 0.999
Eye Irritation 0.896 Respiratory Toxicity 0.003 Bioconcentration Factors -0.362
IGC50 3.862 LC50FM LC50DM 2.885
NR-AR 0.056 NR-AR-LBD 0.009 NR-AhR 0.047
NR-Aromatase 0.001 NR-ER 0.029 NR-ER-LBD 0.051
NR-PPAR-gamma 0 SR-ARE 0.002 SR-ATAD5 0
SR-HSE 0.024 SR-MMP 0.009
Basic Information
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Basic Information
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Info
ID Disease P_value
TCMD10028 Hearing Loss, High-Frequency 1.0016750310e-04
TCMD12965 Laryngostenosis 1.0030935151e-02
TCMD15880 Myeloperoxidase Deficiency 1.0033423735e-04
TCMD18654 Phencyclidine Abuse 1.0033423735e-04
TCMD15924 Myoclonic Epilepsy, Juvenile 1.0036922305e-05
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