CAS RN: 21959-01-3
TETRACHLOROBIS(TETRAHYDROFURAN)ZIRCONIUM
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS21959-01-3
- Purity/Analytical Methods: >99.0%
21959-01-3 / oxolane;tetrachlorozirconium
Basic Information
CAS
21959-01-3
Multi CAS
No
Molecular Formula
C8H16Cl4O2Zr
Molecular Weight
377.200000
Exact Mass
375.892189
SMILES
C1CCOC1.C1CCOC1.Cl[Zr](Cl)(Cl)Cl
InChI
InChI=1S/2C4H8O.4ClH.Zr/c2*1-2-4-5-3-1;;;;;/h2*1-4H2;4*1H;/q;;;;;;+4/p-4
InChIKey
VDJJKYYENYIHFF-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
1
H-bond acceptors
2
Molar refractivity
63.52
TPSA
18.46
LogP / Solubility
WLOGP
4.35
MLOGP
3.85
XLogP3
4.35
Consensus LogP
4.18
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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