CAS 12192-57-3 Aurothioglucose molecular structure

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CAS RN: 12192-57-3

Aurothioglucose

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Product code: starshine_CAS12192-57-3
Purity/Analytical Methods: >99.0%

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12192-57-3 / gold(1+);(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-thiolate

Standard CAS: 12192-57-3 Multi CAS: No

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

12192-57-3

Multi CAS

Molecular Formula

C6H11AuO5S

Molecular Weight

392.180000

Exact Mass

391.999290

SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)[S-])O)O)O)O.[Au+]

InChI

InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1

InChIKey

XHVAWZZCDCWGBK-WYRLRVFGSA-M

Physical Properties

Appearance

Yellow crystals

State

Solid

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

41.13

TPSA

90.15

LogP / Solubility

WLOGP

-2.67

MLOGP

-2.33

XLogP3

-2.67

Consensus LogP

-2.56

Log S (ESOL)

-0.52

Class (ESOL)

Very soluble

Log S (Ali)

-0.85

Class (Ali)

Very soluble

Log S (SILICOS-IT)

-0.11

Class (SILICOS-IT)

Very soluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-7.01

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Irritant Health Hazard

Signal

Danger

GHS Hazard Statements

H317 (77.6%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (77.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H361 (20.4%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

Precautionary Statement Codes

P203, P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P318, P321, P333+P317, P342+P316, P362+P364, P403, P405, and P501