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CAS 49596-04-5 DIMETHYLBIS(INDENYL)ZIRCONIUM molecular structure lightbox
CAS RN: 49596-04-5

DIMETHYLBIS(INDENYL)ZIRCONIUM

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Batchno.20251017 5g Out of stock Inquiry
  • Product code: starshine_CAS49596-04-5
  • Purity/Analytical Methods: >99.0%
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49596-04-5 / carbanide;bis(1H-inden-1-ide);zirconium(4+)

Standard CAS: 49596-04-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
49596-04-5
Multi CAS
Yes
Molecular Formula
C20H20Zr
Molecular Weight
351.600000
Exact Mass
350.061199
InChI
InChI=1S/2C9H7.2CH3.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;;;/h2*1-7H;2*1H3;/q4*-1;+4
InChIKey
FQGXXPOPDMJRDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
18
H-bond acceptors
4
Molar refractivity
91.91
TPSA
0.0000

LogP / Solubility

WLOGP
6.02
MLOGP
5.31
XLogP3
6.02
Consensus LogP
5.78
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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