CAS RN: 6990-43-8

zinc O,O,O’,O’-tetrabutyl bis(phosphorodithioate)

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  • Product code: starshine_CAS6990-43-8
  • Purity/Analytical Methods: >99.0%
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6990-43-8 / zinc bis(dibutoxy-sulfanylidene-sulfido-lambda5-phosphane)

Standard CAS: 6990-43-8 Multi CAS: Yes

Basic Information

CAS
6990-43-8
Multi CAS
Yes
Molecular Formula
C16H36O4P2S4Zn
Molecular Weight
548.100000
Exact Mass
546.026310
InChI
InChI=1S/2C8H19O2PS2.Zn/c2*1-3-5-7-9-11(12,13)10-8-6-4-2;/h2*3-8H2,1-2H3,(H,12,13);/q;;+2/p-2
InChIKey
MECFLMNXIXDIOF-UHFFFAOYSA-L

Physical Properties

Physical Description
Dry Powder; Liquid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
1
Rotatable bonds
16
H-bond acceptors
8
Molar refractivity
126.74
TPSA
36.92

LogP / Solubility

WLOGP
6.78
MLOGP
6.01
XLogP3
6.78
Consensus LogP
6.52
Log S (ESOL)
-6.45
Class (ESOL)
Insoluble
Log S (Ali)
-8.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.25

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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