Natural Product (NP) Details

General Information of the NP (ID: NP3744)
Name
Alpha tricalcium phosphate
Synonyms
Calcium phosphate; 7758-87-4; TRICALCIUM PHOSPHATE; Synthos; Calcium phosphate tribasic; Calcium orthophosphate; Tricalcium diphosphate; Calcigenol simple; beta-TCP; Phosphoric acid, calcium salt (2:3); Tricalcium orthophosphate; beta-Tricalcium phosphate; Calcium tertiary phosphate; Tertiary calcium phosphate; tri-calcium phosphate; FEMA No. 3081; Calciresorb;TCP; 10103-46-5; Phosphoric acid, calcium salt; UNII-K4C08XP666; tricalcium;diphosphate; tricalcium bis(phosphate); CHEBI:9679; K4C08XP666; Synthograft; Bonarka; Cerasorb; OSferion; Natural whitlockite; Calcium phosphate, 96%, pure; Caswell No. 148; Ceredex; Multifos; Ostram; Vitoss; TricOs; Calipharm T; Tricafos P; Calcium phosphate (3:2); Tricalcium bis(orthophosphate); CCRIS 3668; HSDB 879; JAX TCP; Calcium phosphate (Ca3(PO4)2); Calcium phosphate, for analysis, 35-40% (Ca); Calcium orthophosphate, tri-(tert); Tricalcium phosphate (Ca3(PO4)2); EINECS 231-840-8; EPA Pesticide Chemical Code 076401; Posture (calcium supplement); bone phosphate; Phosphoric acid calcium(2+) salt (2:3); Ca3(PO4)2; Bone ash; calcium-phosphate; alpha-TCP; Calcium phosphates; tricalciumphosphate; EINECS 233-283-6; Posture (TN); Hydroxyapatite Powder; MFCD00015984; Phosphoric acid, calcium salt (1:?); calcium phosphate basic; beta tricalcium phosphate; AI3-25607; alpha-Tricalcium phosphate; Ca3O8P2; EC 231-840-8; BONE POWDER, PURIFIED; INS NO.341(III); INS-341(III); CHEMBL2106566; DTXSID1049803; E-341(III); AKOS015833108; DB11348; S338; Tricalcium bis(orthophosphate), with a fluorine content of less than 0,005 % by weight on the dry anhydrous product; Calcium phosphate, tribasic (ca.37% Ca); CS-0013475; FT-0645103; C08136; D00938; Q278387; UNII-97Z1WI3NDX component QORWJWZARLRLPR-UHFFFAOYSA-H; UNII-279O8I0433 component QORWJWZARLRLPR-UHFFFAOYSA-H; Calcium phosphate, Reagent for transient & stable DNA transfections; beta-tri-Calcium phosphate, >=95% beta-phase basis (unsintered powder); Calcium phosphate, purum p.a., >=96.0% (calc. as Ca3(PO4)2, KT); Tricalcium phosphate hydrate, nanopowder, <200 nm particle size (BET); alpha-tri-Calcium phosphate, puriss. p.a., >=75% alpha-phase basis (sinterted powder); alpha-tri-Calcium phosphate, Reagent for transient & stable DNA transfections; beta-tri-Calcium phosphate, puriss. p.a., >=95% beta-phase basis (sintered powder); beta-tri-Calcium phosphate, puriss. p.a., >=98% beta-phase basis (sintered Powder); beta-tri-Calcium phosphate, puriss. p.a., >=98% beta-phase basis (unsintered powder); 21063-37-6
    Click to Show/Hide
Disease Femur fracture [ICD-11: NC72] Investigative [1]
Structure
Click to Download Mol
2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -4.92
 
MDCK Permeability
 -4.356
 
PAMPA
 +++
 
HIA
 - - -
 
Distribution
VDss
 -0.116
 
PPB
 2%
 
BBB
 - - -
 
Metabolism
CYP1A2 inhibitor
 - - -
CYP1A2 substrate
 - - -
CYP2C19 inhibitor
 - - -
CYP2C19 substrate
 +++
CYP2C9 inhibitor
 - - -
CYP2C9 substrate
 - - -
CYP2D6 inhibitor
 - - -
CYP2D6 substrate
 - - -
CYP3A4 inhibitor
 - - -
CYP3A4 substrate
 - - -
CYP2B6 inhibitor
 - - -
CYP2B6 substrate
 - - -
CYP2C8 inhibitor
 - - -
HLM Stability
 - - -
 
Excretion
CLplasma
 1.363
 
T1/2
 2.405
Toxicity
DILI
 ++
 
Rat Oral Acute Toxicity
 +++
 
FDAMDD
 ++
 
Respiratory
 ++
 
Human Hepatotoxicity
 +++
 
Ototoxicity
 - - -
 
Drug-induced Nephrotoxicity
 +++
 
Drug-induced Neurotoxicity
 - - -
 
Hematotoxicity
 +++
 
Genotoxicity
 +++
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
    Click to Show/Hide
    Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product
Formula
Ca3O8P2
PubChem CID
24456
Canonical SMILES
[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChI
1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6
InChIKey
QORWJWZARLRLPR-UHFFFAOYSA-H
CAS Number
CAS 7758-87-4
ChEBI ID
CHEBI:9679
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          Simvastatin      Hyper-lipoproteinaemia     Click to Show/Hide the Molecular Data of This Drug
                 Achieving Therapeutic Synergy     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    In-vivo Model Bilateral 5-mm-diameter calvarial defects were created in adult Wistar rats and filled with preparations of different doses of simvastatin (0, 0.01, 0.1, 0.25 and 0.5 mg) combined with a-TCP particles or left empty.
                    Experimental
                    Result(s)		 When combined with alpha-TCP particles, 0.1 mg simvastatin is the optimal dose for stimulation of the maximum bone regeneration in rat calvarial defects without inducing inflammation.
References
Reference 1 Alpha-tricalcium phosphate cement in the reconstruction of bone defects in rats. Acta Cir Bras. 2011 Apr;26(2):135-9.
Reference 2 Effects of the combination with alpha-tricalcium phosphate and simvastatin on bone regeneration. Clin Oral Implants Res. 2009 Mar;20(3):280-7.
 Download Picture         KEGG Link