CAS 12145-48-1 DIBROMO(1,5-CYCLOOCTADIENE)PLATINUM(II) molecular structure

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CAS RN: 12145-48-1

DIBROMO(1,5-CYCLOOCTADIENE)PLATINUM(II)

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Product code: starshine_CAS12145-48-1
Purity/Analytical Methods: >99.0%

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12145-48-1 / (5Z)-cycloocta-1,5-diene;dibromoplatinum

Standard CAS: 12145-48-1 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

12145-48-1

Multi CAS

Molecular Formula

C8H12Br2Pt

Molecular Weight

463.070000

Exact Mass

462.893320

SMILES

C1C/C=C\CCC=C1.Br[Pt]Br

InChI

InChI=1S/C8H12.2BrH.Pt/c1-2-4-6-8-7-5-3-1;;;/h1-2,7-8H,3-6H2;2*1H;/q;;;+2/p-2/b2-1-,8-7?;;;

InChIKey

HFLCCHAOKSABAA-PGUQZTAYSA-L

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.5

Molar refractivity

54.6

TPSA

0.0000

LogP / Solubility

WLOGP

4.36

MLOGP

3.87

XLogP3

4.36

Consensus LogP

4.2

Log S (ESOL)

-5.46

Class (ESOL)

Slightly soluble

Log S (Ali)

-6.51

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-6.29

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.45

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501