CAS 12333-11-8 AMMONIUM (META)TUNGSTATE HYDRATE molecular structure

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CAS RN: 12333-11-8

AMMONIUM (META)TUNGSTATE HYDRATE

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Product code: starshine_CAS12333-11-8
Purity/Analytical Methods: >99.0%

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12333-11-8 / azane;heptadecakis(oxygen(2-));tungsten;tricosahydroxide;hydrate

Standard CAS: 12333-11-8 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

12333-11-8

Multi CAS

Molecular Formula

H43N6O41W12-57

Molecular Weight

2989.400000

Exact Mass

2988.558310

SMILES

N.N.N.N.N.N.O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W]

InChI

InChI=1S/6H3N.24H2O.17O.12W/h6*1H3;24*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;17*-2;;;;;;;;;;;;/p-23

InChIKey

XHLRCCQFLZAYJM-UHFFFAOYSA-A

Computed Properties

Structural Parameters

Heavy atom count

H-bond acceptors

H-bond donors

Molar refractivity

89.94

TPSA

1416

LogP / Solubility

WLOGP

-5.97

MLOGP

-4.92

XLogP3

-5.97

Consensus LogP

-5.62

Log S (ESOL)

-14.61

Class (ESOL)

Insoluble

Log S (Ali)

-19.76

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-14.14

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

Yes

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-25.19

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Egan

Muegge

Bioavailability score

0.17

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Corrosive Irritant

Signal

Danger

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H412 (72.2%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, and P501