CAS 12167-74-7 Calcium phosphate tribasic molecular structure

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CAS RN: 12167-74-7

Calcium phosphate tribasic

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12167-74-7 / pentacalcium;hydroxide;triphosphate

Standard CAS: 12167-74-7 Multi CAS: No

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

12167-74-7

Multi CAS

Molecular Formula

Ca5HO13P3

Molecular Weight

502.300000

Exact Mass

501.675955

SMILES

[OH-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10

InChIKey

XYJRXVWERLGGKC-UHFFFAOYSA-D

Physical Properties

Density

Density: 3.1 to 3.2 /Apatite/

Physical Description

NKRA; Water or Solvent Wet Solid; Dry Powder; Liquid; Other Solid Solid; [Merck Index] White suspension

Appearance

Hexagonal needles arranged in rosettes Finely divided, crystalline, nonstoichiometric material.

State

Solid

Computed Properties

Structural Parameters

Heavy atom count

H-bond acceptors

H-bond donors

Molar refractivity

53.53

TPSA

288.75

LogP / Solubility

WLOGP

-10.55

MLOGP

-9.25

XLogP3

-10.55

Consensus LogP

-10.12

Log S (ESOL)

3.7

Class (ESOL)

Highly soluble

Log S (Ali)

3.94

Class (Ali)

Highly soluble

Log S (SILICOS-IT)

5.84

Class (SILICOS-IT)

Highly soluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-13.28

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Egan

Muegge

Bioavailability score

0.17

Brenk alerts

Leadlikeness

Synthetic Accessibility

2.5

Safety & Transport

GHS Hazard Statements

Not Classified Reported as not meeting GHS hazard criteria by 362 of 370 companies (only 2.2% companies provided GHS information). For more detailed information, please visit ECHA C&L website. Reported as not meeting GHS hazard criteria by 188 of 200 companies (only 6% companies provided GHS information). For more detailed information, please visit ECHA C&L website.